Fundamental Vibration of Molecular Hydrogen

Science.gov (United States)

Dickenson, G. D.; Niu, M. L.; Salumbides, E. J.; Komasa, J.; Eikema, K. S. E.; Pachucki, K.; Ubachs, W.

2013-05-01

The fundamental ground tone vibration of H2, HD, and D2 is determined to an accuracy of 2×10-4cm-1 from Doppler-free laser spectroscopy in the collisionless environment of a molecular beam. This rotationless vibrational splitting is derived from the combination difference between electronic excitation from the X1Σg+, v=0, and v=1 levels to a common EF1Σg+, v=0 level. Agreement within 1σ between the experimental result and a full ab initio calculation provides a stringent test of quantum electrodynamics in a chemically bound system.

The workings of a molecular thermometer: the vibrational excitation of carbon tetrachloride by a solvent.

Science.gov (United States)

Graham, Polly B; Matus, Kira J M; Stratt, Richard M

2004-09-15

An intriguing energy-transfer experiment was recently carried out in methanol/carbon tetrachloride solutions. It turned out to be possible to watch vibrational energy accumulating in three of carbon tetrachloride's modes following initial excitation of O-H and C-H stretches in methanol, in effect making those CCl(4) modes "molecular thermometers" reporting on methanol's relaxation. In this paper, we use the example of a CCl(4) molecule dissolved in liquid argon to examine, on a microscopic level, just how this kind of thermal activation occurs in liquid solutions. The fact that even the lowest CCl(4) mode has a relatively high frequency compared to the intermolecular vibrational band of the solvent means that the only solute-solvent dynamics relevant to the vibrational energy transfer will be extraordinarily local, so much so that it is only the force between the instantaneously most prominent Cl and solvent atoms that will significantly contribute to the vibrational friction. We use this observation, within the context of a classical instantaneous-pair Landau-Teller calculation, to show that energy flows into CCl(4) primarily via one component of the nominally degenerate, lowest frequency, E mode and does so fast enough to make CCl(4) an excellent choice for monitoring methanol relaxation. Remarkably, within this theory, the different symmetries and appearances of the different CCl(4) modes have little bearing on how well they take up energy from their surroundings--it is only how high their vibrational frequencies are relative to the solvent intermolecular vibrational band edge that substantially favors one mode over another.

Multiple scattering approach to the vibrational excitation of molecules by slow electrons

International Nuclear Information System (INIS)

Drukarev, G.

1976-01-01

Another approach to the problem of vibrational excitation of homonuclear two-atomic molecules by slow electrons possibly accompanied by rotational transitions is presented based on the picture of multiple scattering of an electron inside the molecule. The scattering of two fixed centers in the zero range potential model is considered. The results indicate that the multiple scattering determines the order of magnitude of the vibrational excitation cross sections in the energy region under consideration even if the zero range potential model is used. Also the connection between the multiple scattering approach and quasi-stationary molecular ion picture is established. 9 refs

Kinetics of highly vibrationally excited O2(X) molecules in inductively-coupled oxygen plasmas

Science.gov (United States)

Annušová, Adriana; Marinov, Daniil; Booth, Jean-Paul; Sirse, Nishant; Lino da Silva, Mário; Lopez, Bruno; Guerra, Vasco

2018-04-01

The high degree of vibrational excitation of O2 ground state molecules recently observed in inductively coupled plasma discharges is investigated experimentally in more detail and interpreted using a detailed self-consistent 0D global kinetic model for oxygen plasmas. Additional experimental results are presented and used to validate the model. The vibrational kinetics considers vibrational levels up to v = 41 and accounts for electron impact excitation and de-excitation (e-V), vibration-to-translation relaxation (V-T) in collisions with O2 molecules and O atoms, vibration-to-vibration energy exchanges (V-V), excitation of electronically excited states, dissociative electron attachment, and electron impact dissociation. Measurements were performed at pressures of 10–80 mTorr (1.33 and 10.67 Pa) and radio frequency (13.56 MHz) powers up to 500 W. The simulation results are compared with the absolute densities in each O2 vibrational level obtained by high sensitivity absorption spectroscopy measurements of the Schumann–Runge bands for O2(X, v = 4–18), O(3 P) atom density measurements by two-photon absorption laser induced fluorescence (TALIF) calibrated against Xe, and laser photodetachment measurements of the O‑ negative ions. The highly excited O2(X, v) distribution exhibits a shape similar to a Treanor-Gordiets distribution, but its origin lies in electron impact e-V collisions and not in V-V up-pumping, in contrast to what happens in all other molecular gases known to date. The relaxation of vibrational quanta is mainly due to V-T energy-transfer collisions with O atoms and to electron impact dissociation of vibrationally excited molecules, e+O2(X, v)→O(3P)+O(3P).

Controlling flexible rotor vibrations using parametric excitation

Energy Technology Data Exchange (ETDEWEB)

Atepor, L, E-mail: katepor@yahoo.co [Department of Mechanical Engineering, University of Glasgow, G12 8QQ (United Kingdom)

2009-08-01

This paper presents both theoretical and experimental studies of an active vibration controller for vibration in a flexible rotor system. The paper shows that the vibration amplitude can be modified by introducing an axial parametric excitation. The perturbation method of multiple scales is used to solve the equations of motion. The steady-state responses, with and without the parametric excitation terms, is investigated. An experimental test machine uses a piezoelectric exciter mounted on the end of the shaft. The results show a reduction in the rotor response amplitude under principal parametric resonance, and some good correlation between theory and experiment.

Nonlinear Response of Vibrational Conveyers with Nonideal Vibration Exciter: Superharmonic and Subharmonic Resonance

Directory of Open Access Journals (Sweden)

H. Bayıroğlu

2012-01-01

Full Text Available Vibrational conveyers with a centrifugal vibration exciter transmit their load based on the jumping method. Common unbalanced-mass driver oscillates the trough. The motion is strictly related to the vibrational parameters. The transition over resonance of a vibratory system, excited by rotating unbalances, is important in terms of the maximum vibrational amplitude produced and the power demand on the drive for the crossover. The mechanical system is driven by the DC motor. In this study, the working ranges of oscillating shaking conveyers with nonideal vibration exciter have been analyzed analytically for superharmonic and subharmonic resonances by the method of multiple scales and numerically. The analytical results obtained in this study agree well with the numerical results.

Isotope separation using vibrationally excited molecules

International Nuclear Information System (INIS)

Woodroffe, J.A.; Keck, J.C.

1979-01-01

Vibrational excitation of molecules having components of a selected isotope type is used to produce a conversion from vibrational to translational excitation of the molecules by collision with the molecules of a heavy carrier gas. The resulting difference in translaton between the molecules of the selected isotope type and all other molecules of the same compound permits their separate collection. When applied to uranium enrichment, a subsonic cryogenic flow of molecules of uranium hexafluoride in combination with an argon carrier gas is directed through a cooled chamber that is illuminated by laser radiaton tuned to vibrationally excite the uranium hexafluoride molecules of a specific uranium isotope. The excited molecules collide with carrier gas molecules, causing a conversion of the excitation energy into a translation of the excited molecule, which results in a higher thermal energy or diffusivity than that of the other uranium hexafluoride molecules. The flowing molecules including the excited molecules directly enter a set of cryogenically cooled channels. The higher thermal velocity of the excited molecules increases the probability of their striking a collector surface. The molecules which strike this surface immediately condense. After a predetermined thickness of molecules is collected on the surface, the flow of uranium hexafluoride is interrupted and the chamber heated to the point of vaporization of the collected hexafluoride, permitting its removal. (LL)

Do vibrationally excited OH molecules affect middle and upper atmospheric chemistry?

Directory of Open Access Journals (Sweden)

T. von Clarmann

2010-10-01

Full Text Available Except for a few reactions involving electronically excited molecular or atomic oxygen or nitrogen, atmospheric chemistry modelling usually assumes that the temperature dependence of reaction rates is characterized by Arrhenius' law involving kinetic temperatures. It is known, however, that in the upper atmosphere the vibrational temperatures may exceed the kinetic temperatures by several hundreds of Kelvins. This excess energy has an impact on the reaction rates. We have used upper atmospheric OH populations and reaction rate coefficients for OH(v=0...9+O₃ and OH(v=0...9+O to estimate the effective (i.e. population weighted reaction rates for various atmospheric conditions. We have found that the effective rate coefficient for OH(v=0...9+O₃ can be larger by a factor of up to 1470 than that involving OH in its vibrational ground state only. At altitudes where vibrationally excited states of OH are highly populated, the OH reaction is a minor sink of O_x and O₃ compared to other reactions involving, e.g., atomic oxygen. Thus the impact of vibrationally excited OH on the ozone or O_x sink remains small. Among quiescent atmospheres under investigation, the largest while still small (less than 0.1% effect was found for the polar winter upper stratosphere and mesosphere. The contribution of the reaction of vibrationally excited OH with ozone to the OH sink is largest in the upper polar winter stratosphere (up to 4%, while its effect on the HO₂ source is larger in the lower thermosphere (up to 1.5% for polar winter and 2.5% for midlatitude night conditions. For OH(v=0...9+O the effective rate coefficients are lower by up to 11% than those involving OH in its vibrational ground state. The effects on the odd oxygen sink are negative and can reach −3% (midlatitudinal nighttime lowermost thermosphere, i.e. neglecting vibrational excitation overestimates the odd

Vibration mode and vibration shape under excitation of a three phase model transformer core

Science.gov (United States)

Okabe, Seiji; Ishigaki, Yusuke; Omura, Takeshi

2018-04-01

Structural vibration characteristics and vibration shapes under three-phase excitation of a archetype transformer core were investigated to consider their influences on transformer noise. Acoustic noise and vibration behavior were measured in a three-limb model transformer core. Experimental modal analysis by impact test was performed. The vibration shapes were measured by a laser scanning vibrometer at different exciting frequencies. Vibration amplitude of the core in out-of-plane direction were relatively larger than those in other two in-plane directions. It was consistent with the result that the frequency response function of the core in out-of-plane direction was larger by about 20 dB or more than those in in-plane directions. There were many vibration modes having bending deformation of limbs in out-of-plane direction. The vibration shapes of the core when excited at 50 Hz and 60 Hz were almost the same because the fundamental frequencies of the vibration were not close to the resonance frequencies. When excitation frequency was 69 Hz which was half of one of the resonance frequencies, the vibration shape changed to the one similar to the resonance vibration mode. Existence of many vibration modes in out-of-plane direction of the core was presumed to be a reason why frequency characteristics of magnetostriction and transformer noise do not coincide.

Multi-Exciter Vibroacoustic Simulation of Hypersonic Flight Vibration

International Nuclear Information System (INIS)

GREGORY, DANNY LYNN; CAP, JEROME S.; TOGAMI, THOMAS C.; NUSSER, MICHAEL A.; HOLLINGSHEAD, JAMES RONALD

1999-01-01

Many aerospace structures must survive severe high frequency, hypersonic, random vibration during their flights. The random vibrations are generated by the turbulent boundary layer developed along the exterior of the structures during flight. These environments have not been simulated very well in the past using a fixed-based, single exciter input with an upper frequency range of 2 kHz. This study investigates the possibility of using acoustic ardor independently controlled multiple exciters to more accurately simulate hypersonic flight vibration. The test configuration, equipment, and methodology are described. Comparisons with actual flight measurements and previous single exciter simulations are also presented

Vibrational excitation in a hydrogen volume source

International Nuclear Information System (INIS)

Eenshuistra, P.J.

1989-01-01

In this thesis the complex of processes which determines the D - or H - density in a volume source, a hydrogen discharge, is studied. D - beams are of interest for driving the current of a fusion plasma in a TOKAMAK. Densities of vibrationally excited molecules, of H atoms, and of metastable hydrogen molecules were determined using Resonance-Enhanced MultiPhoton Ionization (REMPI). An experiment in which vibrationally highly excited molecules are formed by recombination of atoms in a cold metal surface, is described. The production and destruction of vibrationally excited molecules and atoms in the discharge is discussed. The vibrational distribution for 3≤ν≤5 (ν = vibrational quantumnumber) is strongly super-thermal. This effect is more apparent at higher discharge current and lower gas pressure. The analysis with a model based on rate equations, which molecules are predominantly produced by primary electron excitation of hydrogen molecules and deexcited upon one wall collision. The atom production is compatible with dissociation of molecules by primary electrons, dissociation of molecules on the filaments, and collisions between positive ions and electrons. The electrons are predominantly destroyed by recombination on the walls. Finally the production and destruction of H - in the discharge are discussed. The density of H - in the plasma, the electron density and temperature were determined. H - extraction was measured. The ratio of the extracted H - current and the H - density in the plasma gives an indication of the drift velocity of H - in the plasma. This velocity determines the emittance of the extracted beam. It was found that the H - velocity scales with the square root of the electron temperature. The measured H - densities are compatible with a qualitative model in which dissociative attachment of plasma electrons to vibrationally excited molecules is the most important process. (author). 136 refs.; 39 figs.; 10 tabs

Bibliography on electron collisions with molecules: rotational and vibrational excitations, 1980-2000

International Nuclear Information System (INIS)

Itikawa, Yukikazu

2001-04-01

A list of papers reporting cross sections for electron-impact excitations of rotational and vibrational states of molecules is presented. The list includes both the theoretical and the experimental papers published in 1980-2000. An index by molecular species is provided at the end of the bibliography. (author)

Robust structural design against self-excited vibrations

CERN Document Server

Spelsberg-Korspeter, Gottfried

2013-01-01

This book studies methods for a robust design of rotors against self-excited vibrations. The occurrence of self-excited vibrations in engineering applications if often unwanted and in many cases difficult to model. Thinking of complex systems such as machines with many components and mechanical contacts, it is important to have guidelines for design so that the functionality is robust against small imperfections. This book discusses the question on how to design a structure such that unwanted self-excited vibrations do not occur. It shows theoretically and practically that the old design rule to avoid multiple eigenvalues points toward the right direction and have optimized structures accordingly. This extends results for the well-known flutter problem in which equations of motion with constant coefficients occur to the case of a linear conservative system with arbitrary time periodic perturbations.

Electron collisions and internal excitation in stored molecular ion beams

International Nuclear Information System (INIS)

Buhr, H.

2006-01-01

In storage ring experiments the role, which the initial internal excitation of a molecular ion can play in electron collisions, and the effect of these collisions on the internal excitation are investigated. Dissociative recombination (DR) and inelastic and super-elastic collisions are studied in the system of He + 2 . The DR rate coefficient at low energies depends strongly on the initial vibrational excitation in this system. Therefore changes in the DR rate coefficient are a very sensitive probe for changes in the vibrational excitation in He + 2 , which is used to investigate the effects of collisions with electrons and residual gas species. The low-energy DR of HD + is rich with resonances from the indirect DR process, when certain initial rotational levels in the molecular ion are coupled to levels in neutral Rydberg states lying below the ion state. Using new procedures for high-resolution electron-ion collision spectroscopy developed here, these resonances in the DR cross section can be measured with high energy sensitivity. This allows a detailed comparison with results of a MQDT calculation in an effort to assign some or all of the resonances to certain intermediate Rydberg levels. (orig.)

Electron collisions and internal excitation in stored molecular ion beams

Energy Technology Data Exchange (ETDEWEB)

Buhr, H.

2006-07-26

In storage ring experiments the role, which the initial internal excitation of a molecular ion can play in electron collisions, and the effect of these collisions on the internal excitation are investigated. Dissociative recombination (DR) and inelastic and super-elastic collisions are studied in the system of He{sup +}{sub 2}. The DR rate coefficient at low energies depends strongly on the initial vibrational excitation in this system. Therefore changes in the DR rate coefficient are a very sensitive probe for changes in the vibrational excitation in He{sup +}{sub 2}, which is used to investigate the effects of collisions with electrons and residual gas species. The low-energy DR of HD{sup +} is rich with resonances from the indirect DR process, when certain initial rotational levels in the molecular ion are coupled to levels in neutral Rydberg states lying below the ion state. Using new procedures for high-resolution electron-ion collision spectroscopy developed here, these resonances in the DR cross section can be measured with high energy sensitivity. This allows a detailed comparison with results of a MQDT calculation in an effort to assign some or all of the resonances to certain intermediate Rydberg levels. (orig.)

Excited states rotational effects on the behavior of excited molecules

CERN Document Server

Lim, Edward C

2013-01-01

Excited States, Volume 7 is a collection of papers that discusses the excited states of molecules. The first paper reviews the rotational involvement in intra-molecular in vibrational redistribution. This paper analyzes the vibrational Hamiltonian as to its efficacy in detecting the manifestations of intra-molecular state-mixing in time-resolved and time-averaged spectroscopic measurements. The next paper examines the temporal behavior of intra-molecular vibration-rotation energy transfer (IVRET) and the effects of IVRET on collision, reaction, and the decomposition processes. This paper also

Selective vibrational excitation of the ethylene--fluorine reaction in a nitrogen matrix. II

International Nuclear Information System (INIS)

Frei, H.

1983-01-01

The product branching between 1,2-difluoroethane and vinyl fluoride (plus HF) of the selective vibrationally stimulated reaction of molecular fluorine with C 2 H 4 has been studied in a nitrogen matrix at 12 K and found to be the same for five different vibrational transitions of C 2 H 4 between 1896 and 4209 cm -1 . The HF/DF branching ratio of the reaction of F 2 with CH 2 CD 2 , trans-CHDCHD, and cis-CHDCHD was determined to be 1.1, independent of precursor C 2 H 2 D 2 isomer and particular mode which excited the reaction. These results, as well as the analysis of the mixtures of partially deuterated vinyl fluoride molecules produced by each C 2 H 2 D 2 isomer indicate that the product branching occurs by αβ elimination of HF(DF) from a vibrationally excited, electronic ground state 1,2-difluoroethane intermediate. Selective vibrational excitation of fluorine reactions in isotopically mixed matrices t-CHDCHD/C 2 H 4 /F 2 /N 2 and CH 2 CD 2 /C 2 H 4 /F 2 /N 2 , and in matrices C 2 H 2 /C 2 H 4 /F 2 /N 2 revealed a high degree of isotopic and molecular selectivity. The extent to which intermolecular energy transfer occurred is qualitatively explained in terms of dipole coupled vibrational energy transfer. A study of the loss of absorbance of the C 2 H 4 x F 2 pairs in case of ν 9 as a function of both the laser irradiation frequency within the absorption profile, and the ethylene concentration showed that the C 2 H 4 x F 2 absorption is inhomogeneously broadened. Substantial depletion of reactive pairs which did not absorb laser light is interpreted in terms of Forster transfer

Fluorescent vibration-rotation excitation of cometary C2

International Nuclear Information System (INIS)

Gredel, R.; Van Dishoeck, E.F.; Black, J.H.

1989-01-01

The statistical equilibrium equations that determine the population densities of the energy levels in cometary C2 molecules due to fluorescent excitation are examined in detail. The adopted model and molecular parameters are discussed, and a theoretical estimate is made of the two intercombination transition moments. From the theoretical population densities in the various rotational levels, flux ratios and synthetic emission profiles are calculated as functions of the a 3Pi(u) - X 1Sigma(g)+ and the c 3Sigma(u)+ - X 3Sigma(g)+ intercombination transition moments. The influence of each of these two transitions separately on the vibrational and rotational excitation temperatures is investigated. The observed emission spectra of the (0,0) Swan band in Comet Halley are presented and compared to the synthetic profiles. 70 references

Fluorescent vibration-rotation excitation of cometary C2

Science.gov (United States)

Gredel, Roland; Van Dishoeck, Ewine F.; Black, John H.

1989-01-01

The statistical equilibrium equations that determine the population densities of the energy levels in cometary C2 molecules due to fluorescent excitation are examined in detail. The adopted model and molecular parameters are discussed, and a theoretical estimate is made of the two intercombination transition moments. From the theoretical population densities in the various rotational levels, flux ratios and synthetic emission profiles are calculated as functions of the a 3Pi(u) - X 1Sigma(g)+ and the c 3Sigma(u)+ - X 3Sigma(g)+ intercombination transition moments. The influence of each of these two transitions separately on the vibrational and rotational excitation temperatures is investigated. The observed emission spectra of the (0,0) Swan band in Comet Halley are presented and compared to the synthetic profiles.

Vibration-Induced Kinesthetic Illusions and Corticospinal Excitability Changes.

Science.gov (United States)

Mancheva, Kapka; Rollnik, Jens D; Wolf, Werner; Dengler, Reinhard; Kossev, Andon

2017-01-01

The authors' aim was to investigate the changes of corticospinal excitability during kinesthetic illusions induced by tendon vibration. Motor-evoked potentials in response to transcranial magnetic stimulation were recorded from the vibrated flexor carpi radialis and its antagonist, extensor carpi radialis. The illusions were evoked under vision conditions without feedback for the position of the wrist (open or closed eyes). In these two conditions motor-evoked potential changes during vibration in the antagonist were not identical. This discrepancy may be a result of 2 simultaneously acting, different and opposite influences and the balance between them depends on visual conditions. Thus, the illusion was accompanied by the facilitation of corticospinal excitability in both vibrated muscle and its antagonist.

Isotope separation using vibrationally excited molecules

International Nuclear Information System (INIS)

Woodroffe, J.A.; Keck, J.C.

1977-01-01

A system for isotope separation or enrichment wherein molecules of a selected isotope type in a flow of molecules of plural isotope types are vibrationally excited and collided with a background gas to provide enhanced diffusivity for the molecules of the selected isotope type permitting their separate collection. The system typically is for the enrichment of uranium using a uranium hexafluoride gas in combination with a noble gas such as argon. The uranium hexafluoride molecules having a specific isotope of uranium are vibrationally excited by laser radiation. The vibrational energy is converted to a translation energy upon collision with a particle of the background gas and the added translation energy enhances the diffusivity of the selected hexafluoride molecules facilitating its condensation on collection surfaces provided for that purpose. This process is periodically interrupted and the cryogenic flow halted to permit evaporation of the collected molecules to provide a distinct, enriched flow

Vibrational excitation from heterogeneous catalysis

International Nuclear Information System (INIS)

Purvis, G.D. III; Redmon, M.J.; Woken, G. Jr.

1979-01-01

Classical trajectories have been used by numerous researchers to investigate the dynamics of exothermic chemical reactions (atom + diatom) with a view toward understanding what leads to vibrational excitation of the product molecule. Unlike these studies, the case where the reaction is catalyzed by a solid surface is considered. The trajectory studies indicate that there should be conditions under which considerable vibrational energy appears in the product molecules without being lost to the solid during the course of the reaction. 2 figures, 3 tables

Theoretical resonant electron-impact vibrational excitation, dissociative recombination and dissociative excitation cross sections of ro-vibrationally excited BeH"+ ion

International Nuclear Information System (INIS)

Laporta, V.; Chakrabarti, K.; Celiberto, R.; Janev, R. K.; Mezei, J. Zs.; Niyonzima, S.; Tennyson, J.; Schneider, I.F.

2017-01-01

A theoretical study of resonant vibrational excitation, dissociative recombination and dissociative excitation processes of the beryllium monohydride cation, BeH"+ , induced by electron impact, is reported. Full sets of ro-vibrationally-resolved cross sections and of the corresponding Maxwellian rate coefficients are presented for the three processes. Particular emphasis is given to the high-energy behaviour. Potential curves of "2σ"+, "2σ and "2δ symmetries and the corresponding resonance widths, obtained from R-matrix calculations, provide the input for calculations which use a local complex-potential model for resonant collisions in each of the three symmetries. Rotational motion of nuclei and isotopic effects are also discussed. The relevant results are compared with those obtained using a multichannel quantum defect theory method. Full results are available from the Phys4Entry database.

Off-resonant vibrational excitation: Orientational dependence and spatial control of photofragments

DEFF Research Database (Denmark)

Machholm, Mette; Henriksen, Niels Engholm

2000-01-01

Off-resonant and resonant vibrational excitation with short intense infrared (IR) laser pulses creates localized oscillating wave packets, but differs by the efficiency of the excitation and surprisingly by the orientational dependence. Orientational selectivity of the vibrational excitation...... of randomly oriented heteronuclear diatomic molecules can be obtained under simultaneous irradiation by a resonant and an off-resonant intense IR laser pulse: Molecules with one initial orientation will be vibrationally excited, while those with the opposite orientation will be at rest. The orientation-dependent...... distribution. (C) 2000 American Institute of Physics....

Rate coefficients for dissociative attachment and resonant electron-impact dissociation involving vibrationally excited O{sub 2} molecules

Energy Technology Data Exchange (ETDEWEB)

Laporta, V. [Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari, Italy and Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom); Celiberto, R. [Dipartimento di Ingegneria Civile, Ambientale, del Territorio, Edile e di Chimica, Politecnico di Bari, Italy and Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari (Italy); Tennyson, J. [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)

2014-12-09

Rate coefficients for dissociative electron attachment and electron-impact dissociation processes, involving vibrationally excited molecular oxygen, are presented. Analytical fits of the calculated numerical data, useful in the applications, are also provided.

Vibration transfers to measure the performance of vibration isolated platforms on site using background noise excitation

NARCIS (Netherlands)

Segerink, Franciscus B.; Korterik, Jeroen P.; Offerhaus, Herman L.

2011-01-01

This article demonstrates a quick and easy way of quantifying the performance of a vibration-isolated platform. We measure the vibration transfer from floor to table using background noise excitation from the floor. As no excitation device is needed, our setup only requires two identical sensors (in

Photoionization of excited molecular states using multiphoton excitation techniques

International Nuclear Information System (INIS)

Dehmer, P.M.; Pratt, S.T.; Dehmer, J.L.

1984-01-01

Photoelectron spectra are reported for three photon resonant, four photon ionization of H 2 via the B 1 Σ + /sub u/, v = 7 (J = 2,4) and C 1 Pi/sub u/, v = 0-4 (J = 1) levels and of N 2 via the o 3 1 Pi/sub u/, v = 1,2, b 1 Pi/sub u/, v = 3-5, and c 1 Pi/sub u/, v = 0 levels. The results reflect both the spectroscopy and the dynamics of photoionization of excited molecular states and are discussed in terms of the selection rules for photoionization and the relative probabilities of photoionization from Rydberg and valence states. In some cases, in accordance with the Franck-Condon principle, the results demonstrate that resonant multiphoton ionization through Rydberg states may be a powerful technique for the production of electronic, vibrational, and rotational state selected ions. However, in other cases, systematic departures from Franck-Condon factors are observed, which reflect the more subtle dynamics of excited state photoionization

Self-excited vibration control for axially fast excited beam by a time delay state feedback

International Nuclear Information System (INIS)

Hamdi, Mustapha; Belhaq, Mohamed

2009-01-01

This work examines the control of self-excited vibration of a simply-supported beam subjected to an axially high-frequency excitation. The investigation of the resonant cases are not considered in this paper. The control is implemented via a corrective position feedback with time delay. The objective of this control is to eliminate the undesirable self-excited vibrations with an appropriate choice of parameters. The issue of stability is also addressed in this paper. Using the technique of direct partition of motion, the dynamic of discretized equations is separated into slow and fast components. The multiple scales method is then performed on the slow dynamic to obtain a slow flow for the amplitude and phase. Analysis of this slow flow provides analytical approximations locating regions in parameters space where undesirable self-excited vibration can be eliminated. A numerical study of these regions is performed on the original discretized system and compared to the analytical prediction showing a good agreement.

The role of electron-impact vibrational excitation in electron transport through gaseous tetrahydrofuran

Energy Technology Data Exchange (ETDEWEB)

Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Do, T. P. T. [School of Education, Can Tho University, Campus II, 3/2 Street, Xuan Khanh, Ninh Kieu, Can Tho City (Viet Nam); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Konovalov, D. A.; White, R. D. [College of Science, Technology and Engineering, James Cook University, Townsville (Australia); Brunger, M. J., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Jones, D. B., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia)

2015-03-28

In this paper, we report newly derived integral cross sections (ICSs) for electron impact vibrational excitation of tetrahydrofuran (THF) at intermediate impact energies. These cross sections extend the currently available data from 20 to 50 eV. Further, they indicate that the previously recommended THF ICS set [Garland et al., Phys. Rev. A 88, 062712 (2013)] underestimated the strength of the electron-impact vibrational excitation processes. Thus, that recommended vibrational cross section set is revised to address those deficiencies. Electron swarm transport properties were calculated with the amended vibrational cross section set, to quantify the role of electron-driven vibrational excitation in describing the macroscopic swarm phenomena. Here, significant differences of up to 17% in the transport coefficients were observed between the calculations performed using the original and revised cross section sets for vibrational excitation.

THE CHEMISTRY OF VIBRATIONALLY EXCITED H2 IN THE INTERSTELLAR MEDIUM

International Nuclear Information System (INIS)

Agundez, M.; Roueff, E.; Goicoechea, J. R.; Cernicharo, J.; Faure, A.

2010-01-01

The internal energy available in vibrationally excited H 2 molecules can be used to overcome or diminish the activation barrier of various chemical reactions of interest for molecular astrophysics. In this paper, we investigate in detail the impact on the chemical composition of interstellar clouds of the reactions of vibrationally excited H 2 with C + , He + , O, OH, and CN, based on the available chemical kinetics data. It is found that the reaction of H 2 (v>0) and C + has a profound impact on the abundances of some molecules, especially CH + , which is a direct product and is readily formed in astronomical regions with fractional abundances of vibrationally excited H 2 , relative to the ground state H 2 , in excess of ∼10 -6 , independently of whether the gas is hot or not. The effects of these reactions on the chemical composition of the diffuse clouds ζOph and HD 34078, the dense photon-dominated region (PDR) Orion Bar, the planetary nebula NGC 7027, and the circumstellar disk around the B9 star HD 176386 are investigated through PDR models. We find that formation of CH + is especially favored in dense and highly FUV illuminated regions such as the Orion Bar and the planetary nebula NGC 7027, where column densities in excess of 10 13 cm -2 are predicted. In diffuse clouds, however, this mechanism is found to be not efficient enough to form CH + with a column density close to the values derived from astronomical observations.

Rotational laser cooling of vibrationally and translationally cold molecular ions

DEFF Research Database (Denmark)

Staanum, Peter; Højbjerre, Klaus; Skyt, Peter Sandegaard

2010-01-01

Stationary molecules in well-defined internal states are of broad interest for physics and chemistry. In physics, this includes metrology 1, 2, 3 , quantum computing 4, 5 and many-body quantum mechanics 6, 7 , whereas in chemistry, state-prepared molecular targets are of interest for uni......-molecular reactions with coherent light fields 8, 9 , for quantum-state-selected bi-molecular reactions 10, 11, 12 and for astrochemistry 12 . Here, we demonstrate rotational ground-state cooling of vibrationally and translationally cold MgH+ ions, using a laser-cooling scheme based on excitation of a single...

Vibrational excitation of methane by slow electrons revisited: theoretical and experimental study

Czech Academy of Sciences Publication Activity Database

Čurík, Roman; Čársky, Petr; Allan, M.

2008-01-01

Roč. 41, č. 11 (2008), 115203-1--7 ISSN 0953-4075 R&D Projects: GA MŠk ME 857; GA AV ČR IAA100400501; GA AV ČR 1ET400400413; GA AV ČR KJB400400803; GA ČR GA202/08/0631 Institutional research plan: CEZ:AV0Z40400503 Keywords : molecular calculation * vibrational excitation * methane Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.089, year: 2008

The dance of molecules: new dynamical perspectives on highly excited molecular vibrations.

Science.gov (United States)

Kellman, Michael E; Tyng, Vivian

2007-04-01

At low energies, molecular vibrational motion is described by the normal modes model. This model breaks down at higher energy, with strong coupling between normal modes and onset of chaotic dynamics. New anharmonic modes are born in bifurcations, or branchings of the normal modes. Knowledge of these new modes is obtained through the window of frequency-domain spectroscopy, using techniques of nonlinear classical dynamics. It may soon be possible to "watch" molecular rearrangement reactions spectroscopically. Connections are being made with reaction rate theories, condensed phase systems, and motions of electrons in quantum dots.

Vibrationally Excited Carbon Monoxide Produced via a Chemical Reaction Between Carbon Vapor and Oxygen

Science.gov (United States)

Jans, Elijah R.; Eckert, Zakari; Frederickson, Kraig; Rich, Bill; Adamovich, Igor V.

2017-06-01

Measurements of the vibrational distribution function of carbon monoxide produced via a reaction between carbon vapor and molecular oxygen has shown a total population inversion on vibrational levels 4-7. Carbon vapor, produced using an arc discharge to sublimate graphite, is mixed with an argon oxygen flow. The excited carbon monoxide is vibrationally populated up to level v=14, at low temperatures, T=400-450 K, in a collision-dominated environment, 15-20 Torr, with total population inversions between v=4-7. The average vibrational energy per CO molecule formed by the reaction is 0.6-1.2 eV/molecule, which corresponds to 10-20% of the reaction enthalpy. Kinetic modeling of the flow reactor, including state specific vibrational processes, was performed to infer the vibrational distribution of the products of the reaction. The results show viability of developing of a new chemical CO laser from the reaction of carbon vapor and oxygen.

Observation of the adsorption and desorption of vibrationally excited molecules on a metal surface

Science.gov (United States)

Shirhatti, Pranav R.; Rahinov, Igor; Golibrzuch, Kai; Werdecker, Jörn; Geweke, Jan; Altschäffel, Jan; Kumar, Sumit; Auerbach, Daniel J.; Bartels, Christof; Wodtke, Alec M.

2018-06-01

The most common mechanism of catalytic surface chemistry is that of Langmuir and Hinshelwood (LH). In the LH mechanism, reactants adsorb, become thermalized with the surface, and subsequently react. The measured vibrational (relaxation) lifetimes of molecules adsorbed at metal surfaces are in the range of a few picoseconds. As a consequence, vibrational promotion of LH chemistry is rarely observed, with the exception of LH reactions occurring via a molecular physisorbed intermediate. Here, we directly detect adsorption and subsequent desorption of vibrationally excited CO molecules from a Au(111) surface. Our results show that CO (v = 1) survives on a Au(111) surface for 1 × 10-10 s. Such long vibrational lifetimes for adsorbates on metal surfaces are unexpected and pose an interesting challenge to the current understanding of vibrational energy dissipation on metal surfaces. They also suggest that vibrational promotion of surface chemistry might be more common than is generally believed.

Emission spectroscopic studies on dynamics of molecular excitation and dissociation by controlled electron impact

International Nuclear Information System (INIS)

Ogawa, Teiichiro

1986-01-01

Emission spectrum by controlled electron impact has been a successful technique for the investigation of molecular dynamics. (1) Molecular excitation. Aromatic molecules give an optical emission similar to fluorescence. However, as is shown by the vibrational structure and the electron energy dependence of benzene emission, its excitation process is not necessarily optical. Some aliphatic molecules also exhibit an emission band at the ultraviolet region. (2) Molecular dissociation. Analysis of the Doppler profile, the threshold energy, the excitation function and the isotope effect of the atomic emission produced in electron-molecule collisions has clarified the dynamics of the molecular dissociation. Especially the Doppler profile has given the translational energy distribution of the fragment atom, which is very useful to disclose the potential energy curve. Its angular dependence has recently found to allow determination of the symmetry of the intermediate excited state and the magnetic sublevel distribution of the fragment atom. These finding has revealed detailed state-to-state dynamics of the molecular dissociation. (author)

Effect of vibrational excitation on the dynamics of ion-molecule reactions

International Nuclear Information System (INIS)

Anderson, S.L.

1981-11-01

A new experimental technique for the study of vibrational effects on ion-molecule reaction cross sections is described. Vibrational and collision energy dependent cross sections are presented for proton and H atom transfer, charge transfer and collision induced dissociation reactions in various isotopic H 2 + + H 2 systems. Charge and proton transfer cross sections are presented for the reactions of H 2 + and D 2 + with Ar, N 2 , CO, and O 2 . All the reactions are shown to be highly influenced by avoided crossings between the ground and first excited potential energy surfaces. Because of the nature of the crossings, vibrational motion of the systems can cause both adiabatic and non-adiabatic behavior of the system. This makes the vibrational dependences of the various cross sections a very sensitive probe of the dynamics of the collisions particularly, their behavior in the region of the crossings. Evidence is seen for charge transfer between reagents as they approach each other, transition to and in some cases reactions on excited potential energy surfaces, competition between different channels, and strong coupling of proton and charge transfer channels which occurs only for two of the systems studied (H 2 + + Ar, N 2 ). Oscillatory structure is observed in the collision energy dependence of the endoergic H 2 + (v = 0) + Ar charge transfer reaction for the first time, and a simple model which is commonly used for atom-atom charge transfer is used to fit the peaks. Finally a simple model is used to assess the importance of energy resonance and Franck-Condon effects on molecular charge transfer

Vibrational excitation of D2 by low energy electrons

International Nuclear Information System (INIS)

Buckman, S.J.; Phelps, A.V.

1985-01-01

Excitation coefficients for the production of vibrationally exicted D 2 by low energy electrons have been determined from measurements of the intensity of infrared emission from mixtures of D 2 and small concentrations of CO 2 or CO. The measurements were made using the electron drift tube technique and covered electric field to gas density ratios (E/n) from (5 to 80) x 10 -21 V m 2 , corresponding to mean electron energies between 0.45 and 4.5 eV. The CO 2 and CO concentrations were chosen to allow efficient excitation transfer from the D 2 to the carbon containing molecule, but to minimize direct excitation of the CO 2 or CO. The measured infrared intensities were normalized to predicted values for N 2 --CO 2 and N 2 --CO mixtures at E/n where the efficiency of vibrational excitation is known to be very close to 100%. The experimental excitation coefficients are in satisfactory agreement with predictions based on electron--D 2 cross sections at mean electron energies below 1 eV, but are about 50% too high at mean energies above about 2 eV. Application of the technique to H 2 did not yield useful vibrational excitation coefficients. The effective coefficients in H 2 --CO 2 mixtures were a factor of about 3 times the predicted values. For our H 2 --CO mixtures the excitation of CO via excitation transfer from H 2 is small compared to direct electron excitation of CO molecules. Published experiments and theories on electron--H 2 and electron--D 2 collisions are reviewed to obtain the cross sections used in the predictions

A new vibrational level of the H2+ molecular ion

International Nuclear Information System (INIS)

Carbonell, J.; Lazauskas, R.; Delande, D.; Hilico, L.; Kilic, S.; Hilico, L.; Kilic, S.

2003-01-01

A new vibrational level of the molecular ion H 2 + with binding energy of 1.09 x 10 -9 a.u. ∼ 30 neV below the first dissociation limit is predicted, using highly accurate numerical non-relativistic quantum calculations, which go beyond the Born-Oppenheimer approximation. It is the first-excited vibrational level v=1 of the 2pσ u electronic state, antisymmetric with respect to the exchange of the two protons, with orbital angular momentum L=0. It manifests itself as a huge p - H scattering length of a = 750 ± 5 Bohr radii. (authors)

Photoionization of excited molecular states using multiphoton excitation techniques

International Nuclear Information System (INIS)

Dehmer, P.M.; Pratt, S.T.; Dehmer, J.L.

1984-01-01

Photoelectron spectra are reported for three photon resonant, four photon ionization of H 2 via the B 1 Σ/sub u/ + , v = 7 (J = 2,4) and C 1 π/sub u'/, v = 0-4 (J = 1) levels and of N 2 via the o 3 1 π/sub u'/, v = 1,2, b 1 π/sub u'/, v = 3-5, and c 1 π/sub u'/, v = 0 levels. The results reflect both the spectroscopy and the dynamics of photoionization of excited molecular states and are discussed in terms of the selection rules for photoionization and the relative probabilities of photoionization from Rydberg and valence states. In some cases, in accordance with the Franck-Condon principle, the results demonstrate that resonant multiphoton ionization through Rydberg states may be a powerful technique for the production of electronic, vibrational, and rotational state selected ions. However, in other cases, systematic departures from Franck-Condon factors are observed, which reflect the more subtle dynamics of excited state photoionization. 23 references, 6 figures, 2 tables

The millimeter-wave spectrum of highly vibrationally excited SiO

International Nuclear Information System (INIS)

Mollaaghababa, R.; Gottlieb, C.A.; Vrtilek, J.M.; Thaddeus, P.

1991-01-01

The millimeter-wave rotational spectra of SiO in high vibrational states (v = 0-40) in its electronic ground state were measured between 228 and 347 GHz in a laboratory discharge through SiH4 and CO. On ascending the vibrational ladder, populations decline precipitously for the first few levels, with a vibrational temperature of about 1000 K; at v of roughly 3, however, they markedly flatten out, and from there to v of roughly 40 the temperature is of the order of 10,000 K. With the Dunham coefficients determined here, the rotational spectrum of highly vibrationally excited SiO can now be calculated into the far-infrared to accuracies required for radioastronomy. Possible astronomical sources of highly vibrationally excited SiO are certain stellar atmospheres, ultracompact H II regions, very young supernova ejecta, and dense interstellar shocks. 16 refs

Ground vibration test results of a JetStar airplane using impulsive sine excitation

Science.gov (United States)

Kehoe, Michael W.; Voracek, David F.

1989-01-01

Structural excitation is important for both ground vibration and flight flutter testing. The structural responses caused by this excitation are analyzed to determine frequency, damping, and mode shape information. Many excitation waveforms have been used throughout the years. The use of impulsive sine (sin omega t)/omega t as an excitation waveform for ground vibration testing and the advantages of using this waveform for flight flutter testing are discussed. The ground vibration test results of a modified JetStar airplane using impulsive sine as an excitation waveform are compared with the test results of the same airplane using multiple-input random excitation. The results indicated that the structure was sufficiently excited using the impulsive sine waveform. Comparisons of input force spectrums, mode shape plots, and frequency and damping values for the two methods of excitation are presented.

Fission fragment excited laser system

Science.gov (United States)

McArthur, David A.; Tollefsrud, Philip B.

1976-01-01

A laser system and method for exciting lasing action in a molecular gas lasing medium which includes cooling the lasing medium to a temperature below about 150 K and injecting fission fragments through the lasing medium so as to preferentially excite low lying vibrational levels of the medium and to cause population inversions therein. The cooled gas lasing medium should have a mass areal density of about 5 .times. 10.sup.-.sup.3 grams/square centimeter, relaxation times of greater than 50 microseconds, and a broad range of excitable vibrational levels which are excitable by molecular collisions.

Energy-dependent collisional deactivation of vibrationally excited azulene

International Nuclear Information System (INIS)

Shi, J.; Barker, J.R.

1988-01-01

Collisional energy transfer parameters for highly vibrationally excited azulene have been deduced from new infrared fluorescence (IRF) emission lifetime data with an improved calibration relating IRF intensity to vibrational energy [J. Shi, D. Bernfeld, and J. R. Barker, J. Chem. Phys. 88, XXXX (1988), preceding paper]. In addition, data from previous experiments [M. J. Rossi, J. R. Pladziewicz, and J. R. Barker, J. Chem. Phys. 78, 6695 (1983)] have been reanalyzed based on the improved calibration. Inversion of the IRF decay curves produced plots of energy decay, which were analyzed to determine , the average energy transferred per collision. Master equation simulations reproduced both the original IRF decays and the deduced energy decays. A third (simple) method of determination agrees well with the other two. The results show to be nearly directly proportional to the vibrational energy of the excited azulene from ∼8000 to 33 000 cm -1 . At high energies, there are indications that the energy dependence may be slightly reduced

Mode-selective vibrational modulation of charge transport in organic electronic devices

KAUST Repository

Bakulin, Artem A.

2015-08-06

The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500–1,700 cm−1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron–phonon coupling and charge dynamics in (bio)molecular materials.

Mode-selective vibrational modulation of charge transport in organic electronic devices

KAUST Repository

Bakulin, Artem A.; Lovrincic, Robert; Yu, Xi; Selig, Oleg; Bakker, Huib J.; Rezus, Yves L. A.; Nayak, Pabitra K.; Fonari, Alexandr; Coropceanu, Veaceslav; Bredas, Jean-Luc; Cahen, David

2015-01-01

The soft character of organic materials leads to strong coupling between molecular, nuclear and electronic dynamics. This coupling opens the way to influence charge transport in organic electronic devices by exciting molecular vibrational motions. However, despite encouraging theoretical predictions, experimental realization of such approach has remained elusive. Here we demonstrate experimentally that photoconductivity in a model organic optoelectronic device can be modulated by the selective excitation of molecular vibrations. Using an ultrafast infrared laser source to create a coherent superposition of vibrational motions in a pentacene/C60 photoresistor, we observe that excitation of certain modes in the 1,500–1,700 cm−1 region leads to photocurrent enhancement. Excited vibrations affect predominantly trapped carriers. The effect depends on the nature of the vibration and its mode-specific character can be well described by the vibrational modulation of intermolecular electronic couplings. This presents a new tool for studying electron–phonon coupling and charge dynamics in (bio)molecular materials.

Studies on the substrate mediated vibrational excitation of CO/Si(100) by means of SFG spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Han, Xu; Lass, Kristian; Balgar, Thorsten; Hasselbrink, Eckart [Universitaet Duisburg-Essen, Fachbereich Chemie, 45117 Essen (Germany)

2009-07-01

Vibrational excitations of adsorbates play an important role in chemical reaction dynamics. In the past decade CO on solid surfaces was chosen as adequate model system for studying vibrational relaxation dynamics. Our work is focused on the energy dissipation of vibrationally excited CO adsorbed on a silicon surface by means of IR/Vis sum frequency generation (SFG) spectroscopy. Here we present studies on substrate mediated excitation of vibrational modes of CO on Si(100) induced by UV radiation. We suppose the observation of highly excited internal stretch vibrations of CO caused by hot electrons generated within the silicon substrate.

Calculations on the vibrational level density in highly excited formaldehyde

International Nuclear Information System (INIS)

Rashev, Svetoslav; Moule, David C.

2003-01-01

The object of the present work is to develop a model that provides realistic estimates of the vibrational level density in polyatomic molecules in a given electronic state, at very high (chemically relevant) vibrational excitation energies. For S 0 formaldehyde (D 2 CO), acetylene, and a number of triatomics, the estimates using conventional spectroscopic formulas have yielded densities at the dissociation threshold, very much lower than the experimentally measured values. In the present work we have derived a general formula for the vibrational energy levels of a polyatomic molecule, which is a generalization of the conventional Dunham spectroscopic expansion. Calculations were performed on the vibrational level density in S 0 D 2 CO, H 2 C 2 , and NO 2 at excitation energies in the vicinity of the dissociation limit, using the newly derived formula. The results from the calculations are in reasonable agreement with the experimentally measured data

Characterizing human activity induced impulse and slip-pulse excitations through structural vibration

Science.gov (United States)

Pan, Shijia; Mirshekari, Mostafa; Fagert, Jonathon; Ramirez, Ceferino Gabriel; Chung, Albert Jin; Hu, Chih Chi; Shen, John Paul; Zhang, Pei; Noh, Hae Young

2018-02-01

Many human activities induce excitations on ambient structures with various objects, causing the structures to vibrate. Accurate vibration excitation source detection and characterization enable human activity information inference, hence allowing human activity monitoring for various smart building applications. By utilizing structural vibrations, we can achieve sparse and non-intrusive sensing, unlike pressure- and vision-based methods. Many approaches have been presented on vibration-based source characterization, and they often either focus on one excitation type or have limited performance due to the dispersion and attenuation effects of the structures. In this paper, we present our method to characterize two main types of excitations induced by human activities (impulse and slip-pulse) on multiple structures. By understanding the physical properties of waves and their propagation, the system can achieve accurate excitation tracking on different structures without large-scale labeled training data. Specifically, our algorithm takes properties of surface waves generated by impulse and of body waves generated by slip-pulse into account to handle the dispersion and attenuation effects when different types of excitations happen on various structures. We then evaluate the algorithm through multiple scenarios. Our method achieves up to a six times improvement in impulse localization accuracy and a three times improvement in slip-pulse trajectory length estimation compared to existing methods that do not take wave properties into account.

Flow induced vibrational excitation of nuclear reactor structures

International Nuclear Information System (INIS)

Gibert, R.J.

1979-01-01

The pressure fluctuations generated by disturbed flows, encountered in nuclear reactors induce vibrations in the structures. In order to make forecastings for these vibrational levels, it is necessary to know the characteristics of the random pressure fluctuations induced in the walls by the main flow peculiarities of the circuits. This knowledge is essentially provided by experimentation which shows that most of the energy from these fluctuations is in the low frequency area. It is also necessary to determine the transfer functions of the fluid-structure coupled system. Given the frequency range of the excitations, a calculation of the characteristics of the first eigenmodes is generally sufficient. This calculation is carried out by finite element codes, the modal dampings being assessed separately. In this paper, emphasis is placed mainly on the analysis of the sources of excitation due to flow peculiarities. Some examples will also be given of assessments of vibrations in real structures (pipes, reactor internals, etc.) and of comparisons with the experimental results obtained on models or on a site [fr

Amplitude control of the track-induced self-excited vibration for a maglev system.

Science.gov (United States)

Zhou, Danfeng; Li, Jie; Zhang, Kun

2014-09-01

The Electromagnet Suspension (EMS) maglev train uses controlled electromagnetic forces to achieve suspension, and self-excited vibration may occur due to the flexibility of the track. In this article, the harmonic balance method is applied to investigate the amplitude of the self-excited vibration, and it is found that the amplitude of the vibration depends on the voltage of the power supplier. Based on this observation, a vibration amplitude control method, which controls the amplitude of the vibration by adjusting the voltage of the power supplier, is proposed to attenuate the vibration. A PI controller is designed to control the amplitude of the vibration at a given level. The effectiveness of this method shows a good prospect for its application to commercial maglev systems. Copyright © 2013 ISA. Published by Elsevier Ltd. All rights reserved.

Investigation on method of estimating the excitation spectrum of vibration source

International Nuclear Information System (INIS)

Zhang Kun; Sun Lei; Lin Song

2010-01-01

In practical engineer area, it is hard to obtain the excitation spectrum of the auxiliary machines of nuclear reactor through direct measurement. To solve this problem, the general method of estimating the excitation spectrum of vibration source through indirect measurement is proposed. First, the dynamic transfer matrix between the virtual excitation points and the measure points is obtained through experiment. The matrix combined with the response spectrum at the measure points under practical work condition can be used to calculate the excitation spectrum acts on the virtual excitation points. Then a simplified method is proposed which is based on the assumption that the vibration machine can be regarded as rigid body. The method treats the centroid as the excitation point and the dynamic transfer matrix is derived by using the sub structure mobility synthesis method. Thus, the excitation spectrum can be obtained by the inverse of the transfer matrix combined with the response spectrum at the measure points. Based on the above method, a computing example is carried out to estimate the excitation spectrum acts on the centroid of a electrical pump. By comparing the input excitation and the estimated excitation, the reliability of this method is verified. (authors)

The Nonlinear Behavior of Vibrational Conveyers with Single-Mass Crank-and-Rod Exciters

Directory of Open Access Journals (Sweden)

G. Füsun Alışverişçi

2012-01-01

Full Text Available The single-mass, crank-and-rod exciters vibrational conveyers have a trough supported on elastic stands which are rigidly fastened to the trough and a supporting frame. The trough is oscillated by a common crank drive. This vibration causes the load to move forward and upward. The moving loads jump periodically and move forward with relatively small vibration. The movement is strictly related to vibrational parameters. This is applicable in laboratory conditions in the industry which accommodate a few grams of loads, up to those that accommodate tons of loading capacity. In this study I explore the transitional behavior across resonance, during the starting of a single degree of freedom vibratory system excited by crank-and-rod. A loaded vibratory conveyor is more safe to start than an empty one. Vibrational conveyers with cubic nonlinear spring and ideal vibration exciter have been analyzed analytically for primary and secondary resonance by the Method of Multiple Scales, and numerically. The approximate analytical results obtained in this study have been compared with the numerical results and have been found to be well matched.

Synthesis of vibration control and health monitoring of building structures under unknown excitation

International Nuclear Information System (INIS)

He, Jia; Huang, Qin; Xu, You-Lin

2014-01-01

The vibration control and health monitoring of building structures have been actively investigated in recent years but often treated separately according to the primary objective pursued. In this study, a time-domain integrated vibration control and health monitoring approach is proposed based on the extended Kalman filter (EKF) for identifying the physical parameters of the controlled building structures without the knowledge of the external excitation. The physical parameters and state vectors of the building structure are then estimated and used for the determination of the control force for the purpose of the vibration attenuation. The interaction between the health monitoring and vibration control is revealed and assessed. The feasibility and reliability of the proposed approach is numerically demonstrated via a five-story shear building structure equipped with magneto-rheological (MR) dampers. Two types of excitations are considered: (1) the EI-Centro ground excitation underneath of the building and (2) a swept-frequency excitation applied on the top floor of the building. Results show that the structural parameters as well as the unknown dynamic loadings could be identified accurately; and, at the same time, the structural vibration is significantly reduced in the building structure. (paper)

Vibratory synchronization transmission of a cylindrical roller in a vibrating mechanical system excited by two exciters

Science.gov (United States)

Zhang, Xueliang; Wen, Bangchun; Zhao, Chunyu

2017-11-01

In present work vibratory synchronization transmission (VST) of a cylindrical roller with dry friction in a vibrating mechanical system excited by two exciters, is studied. Using the average method, the criterion of implementing synchronization of two exciters and that of ensuring VST of a roller, are achieved. The criterion of stability of the synchronous states satisfies the Routh-Hurwitz principle. The influences of the structural parameters of the system to synchronization and stability, are discussed numerically, which can be served as the theoretical foundation for engineering designs. An experiment is carried out, which approximately verify the validity of the theoretical and numerical results, as well as the feasibility of the method used. Utilizing the VST theory of a roller, some types of vibrating crushing or grinding equipments, etc., can be designed.

Corticospinal excitability changes following prolonged muscle tendon vibration

NARCIS (Netherlands)

Steyvers, M.; Levin, O.; Baelen, M.G.M. van; Swinnen, S.P.

2003-01-01

The present experiment addressed the time course of corticospinal excitability changes following interventional muscle tendon vibration. Using transcranial magnetic stimulation, motor evoked potentials of the flexor carpi radialis and extensor carpi radialis brevis muscle were recorded for a period

Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2.

Science.gov (United States)

Li, Ziman; Sansom, Rebecca; Bonella, Sara; Coker, David F; Mullin, Amy S

2005-09-01

Classical trajectory calculations were performed to simulate state-resolved energy transfer experiments of highly vibrationally excited pyrazine (E(vib) = 37,900 cm(-1)) and CO(2), which were conducted using a high-resolution transient infrared absorption spectrometer. The goal here is to use classical trajectories to simulate the supercollision energy transfer pathway wherein large amounts of energy are transferred in single collisions in order to compare with experimental results. In the trajectory calculations, Newton's laws of motion are used for the molecular motion, isolated molecules are treated as collections of harmonic oscillators, and intermolecular potentials are formed by pairwise Lennard-Jones potentials. The calculations qualitatively reproduce the observed energy partitioning in the scattered CO(2) molecules and show that the relative partitioning between bath rotation and translation is dependent on the moment of inertia of the bath molecule. The simulations show that the low-frequency modes of the vibrationally excited pyrazine contribute most to the strong collisions. The majority of collisions lead to small DeltaE values and primarily involve single encounters between the energy donor and acceptor. The large DeltaE exchanges result from both single impulsive encounters and chattering collisions that involve multiple encounters.

LABORATORY CHARACTERIZATION AND ASTROPHYSICAL DETECTION OF VIBRATIONALLY EXCITED STATES OF ETHYL CYANIDE

Energy Technology Data Exchange (ETDEWEB)

Daly, A. M.; Bermudez, C.; Alonso, J. L. [Grupo de Espectroscopia Molecular (GEM), Edificio Quifima, Area de Quimica-Fisica, Laboratorios de Espectroscopia y Bioespectroscopia, Unidad Asociada del CSIC, Universidad de Valladolid, E-47005 Valladolid (Spain); Lopez, A.; Tercero, B.; Cernicharo, J. [Department of Astrophysics, CAB, INTA-CSIC, Crta Torrejon, E-28850 Torrejon de Ardoz, Madrid (Spain); Pearson, J. C. [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Dr., Padadena, CA 91109 (United States); Marcelino, N., E-mail: adammichael.daly@uva.es, E-mail: cbermu@qf.uva.es, E-mail: jlalonso@qf.uva.es, E-mail: lopezja@cab.inta-csic.es, E-mail: terceromb@cab.inta-csic.es, E-mail: jcernicharo@cab.inta-csic.es, E-mail: John.C.Pearson@jpl.nasa.gov, E-mail: nmarceli@nrao.edu [National Radio Astronomy Observatory, 520 Edgemont Road, Charlottesville, VA 22903 (United States)

2013-05-01

Ethyl cyanide, CH{sub 3}CH{sub 2}CN, is an important interstellar molecule with a very dense rotational-vibrational spectrum. On the basis of new laboratory data in the range of 17-605 GHz and ab initio calculations, two new vibrational states, {nu}{sub 12} and {nu}{sub 20}, have been detected in molecular clouds of Orion. Laboratory data consist of Stark spectroscopy (17-110 GHz) and frequency-modulated spectrometers (GEM laboratory in Valladolid: 17-170, 270-360 GHz; Toyama: 26-200 GHz; Emory: 200-240 GHz; Ohio State: 258-368 GHz; and JPL: 270-318, 395-605 GHz). More than 700 distinct lines of each species were measured in J up to 71 and in K{sub a} up to 25. The states were fitted with Watson's S-reduction Hamiltonian. The two new states have been identified in the interstellar medium toward the Orion Nebula (Orion KL). The ground state, the isotopologues of CH{sub 3}CH{sub 2}CN, and the vibrationally excited states have been fitted to obtain column densities and to derive vibrational temperatures. All together, ethyl cyanide is responsible for more than 2000 lines in the observed frequency range of 80-280 GHz.

Vibrational energy transfer kinetics in molecular disequilibrium. Final technical report

International Nuclear Information System (INIS)

Rich, J.W.

1982-09-01

The present Calspan experiments have shown direct evidence of preferential vibrational pumping of two heavy isotopes of CO: 13 C 16 O and 12 C 18 O. The nature of the enhancement is generally consistent with the predictions of theoretical modeling. These are the first direct experimental demonstrations of this isotope selection method. The potential advantages of such a means of isotope separation are inherent in the V-V pumping process itself. Summarizing these: (1) Selectivity actually increases at higher reactant pressures, since the selection mechanism is collisional. Accordingly, rather high throughputs are possible, unlike other techniques in which molecular collisions actually decrease selectivity. (2) A variety of excitation methods can potentially be used - electric discharge, optical excitation by coherent or incoherent sources, or chemical excitation; laser excitation is not critical to the process. (3) The method can be applied to many isotopes of the lighter atoms. It is not inherently species-specific

Vibrational excitation of methane by positron impact: Computed quantum dynamics and sensitivity tests

International Nuclear Information System (INIS)

Nishimura, Tamio; Gianturco, Franco A.

2002-01-01

We report the quantum dynamical close-coupling equations relevant for vibrationally inelastic processes in low-energy collisions between a beam of positrons and the CH 4 molecule in the gas phase. The interaction potential is described in detail and we report also our numerical technique for solving the scattering equations. The cross sections are obtained for the excitations of all the modes of the title molecule and are compared both with simpler computational approximations and with the recent experiments for the two distinct energy regions that correspond to the combined symmetric and antisymmetric stretching modes and to twisting and scissoring modes, respectively. Our calculations reproduce well the shape and the values of the experimental findings and give useful insights into the microscopic dynamics for molecular excitation processes activated by low-energy positron scattering

Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique

International Nuclear Information System (INIS)

Fry-Petit, A. M.; Sheckelton, J. P.; McQueen, T. M.; Rebola, A. F.; Fennie, C. J.; Mourigal, M.; Valentine, M.; Drichko, N.

2015-01-01

For over a century, vibrational spectroscopy has enhanced the study of materials. Yet, assignment of particular molecular motions to vibrational excitations has relied on indirect methods. Here, we demonstrate that applying group theoretical methods to the dynamic pair distribution function analysis of neutron scattering data provides direct access to the individual atomic displacements responsible for these excitations. Applied to the molecule-based frustrated magnet with a potential magnetic valence-bond state, LiZn 2 Mo 3 O 8 , this approach allows direct assignment of the constrained rotational mode of Mo 3 O 13 clusters and internal modes of MoO 6 polyhedra. We anticipate that coupling this well known data analysis technique with dynamic pair distribution function analysis will have broad application in connecting structural dynamics to physical properties in a wide range of molecular and solid state systems

Probing highly obscured, self-absorbed galaxy nuclei with vibrationally excited HCN

Science.gov (United States)

Aalto, S.; Martín, S.; Costagliola, F.; González-Alfonso, E.; Muller, S.; Sakamoto, K.; Fuller, G. A.; García-Burillo, S.; van der Werf, P.; Neri, R.; Spaans, M.; Combes, F.; Viti, S.; Mühle, S.; Armus, L.; Evans, A.; Sturm, E.; Cernicharo, J.; Henkel, C.; Greve, T. R.

2015-12-01

We present high resolution (0.̋4) IRAM PdBI and ALMA mm and submm observations of the (ultra) luminous infrared galaxies ((U)LIRGs) IRAS 17208-0014, Arp220, IC 860 and Zw049.057 that reveal intense line emission from vibrationally excited (ν2 = 1) J = 3-2 and 4-3 HCN. The emission is emerging from buried, compact (r 5 × 1013 L⊙ kpc-2. These nuclei are likely powered by accreting supermassive black holes (SMBHs) and/or hot (>200 K) extreme starbursts. Vibrational, ν2 = 1, lines of HCN are excited by intense 14 μm mid-infrared emission and are excellent probes of the dynamics, masses, and physical conditions of (U)LIRG nuclei when H2 column densities exceed 1024 cm-2. It is clear that these lines open up a new interesting avenue to gain access to the most obscured AGNs and starbursts. Vibrationally excited HCN acts as a proxy for the absorbed mid-infrared emission from the embedded nuclei, which allows for reconstruction of the intrinsic, hotter dust SED. In contrast, we show strong evidence that the ground vibrational state (ν = 0), J = 3-2and 4-3 rotational lines of HCN and HCO+ fail to probe the highly enshrouded, compact nuclear regions owing to strong self- and continuum absorption. The HCN and HCO+ line profiles are double-peaked because of the absorption and show evidence of non-circular motions - possibly in the form of in- or outflows. Detections of vibrationally excited HCN in external galaxies are so far limited to ULIRGs and early-type spiral LIRGs, and we discuss possible causes for this. We tentatively suggest that the peak of vibrationally excited HCN emission is connected to a rapid stage of nuclear growth, before the phase of strong feedback. Based on observations carried out with the IRAM Plateau de Bure and ALMA Interferometers. IRAM is supported by INSU/CNRS (France), MPG (Germany), and IGN (Spain). ALMA is a partnership of ESO (representing its member states), NSF (USA), and NINS (Japan), together with NRC (Canada) and NSC and ASIAA

Energy harvesting from coherent resonance of horizontal vibration of beam excited by vertical base motion

Energy Technology Data Exchange (ETDEWEB)

Lan, C. B.; Qin, W. Y. [Department of Engineering Mechanics, Northwestern Polytechnical University, Xi' an 710072 (China)

2014-09-15

This letter investigates the energy harvesting from the horizontal coherent resonance of a vertical cantilever beam subjected to the vertical base excitation. The potential energy of the system has two symmetric potential wells. So, under vertical excitation, the system can jump between two potential wells, which will lead to the large vibration in horizontal direction. Two piezoelectric patches are pasted to harvest the energy. From experiment, it is found that the vertical excitation can make the beam turn to be bistable. The system can transform vertical vibration into horizontal vibration of low frequency when excited by harmonic motion. The horizontal coherence resonance can be observed when excited by a vertical white noise. The corresponding output voltages of piezoelectric films reach high values.

Two-dimensional infrared spectroscopy of vibrational polaritons.

Science.gov (United States)

Xiang, Bo; Ribeiro, Raphael F; Dunkelberger, Adam D; Wang, Jiaxi; Li, Yingmin; Simpkins, Blake S; Owrutsky, Jeffrey C; Yuen-Zhou, Joel; Xiong, Wei

2018-04-19

We report experimental 2D infrared (2D IR) spectra of coherent light-matter excitations--molecular vibrational polaritons. The application of advanced 2D IR spectroscopy to vibrational polaritons challenges and advances our understanding in both fields. First, the 2D IR spectra of polaritons differ drastically from free uncoupled excitations and a new interpretation is needed. Second, 2D IR uniquely resolves excitation of hybrid light-matter polaritons and unexpected dark states in a state-selective manner, revealing otherwise hidden interactions between them. Moreover, 2D IR signals highlight the impact of molecular anharmonicities which are applicable to virtually all molecular systems. A quantum-mechanical model is developed which incorporates both nuclear and electrical anharmonicities and provides the basis for interpreting this class of 2D IR spectra. This work lays the foundation for investigating phenomena of nonlinear photonics and chemistry of molecular vibrational polaritons which cannot be probed with traditional linear spectroscopy.

Submillimeter vibrationally excited water emission from the peculiar red supergiant VY Canis Majoris

Science.gov (United States)

Menten, K. M.; Philipp, S. D.; Güsten, R.; Alcolea, J.; Polehampton, E. T.; Brünken, S.

2006-08-01

Context: .Vibrationally excited emission from the SiO and H2O molecules probes the innermost circumstellar envelopes of oxygen-rich red giant and supergiant stars. VY CMa is the most prolific known emission source in these molecules. Aims: .Observations were made to search for rotational lines in the lowest vibrationally excited state of H2O. Methods: .The APEX telescope was used for observations of H2O lines at frequencies around 300 GHz. Results: .Two vibrationally excited H2O lines were detected, a third one could not be found. In one of the lines we find evidence for weak maser action, similar to known (sub)millimeter ν2 = 1 lines. We find that the other line's intensity is consistent with thermal excitation by the circumstellar infrared radiation field. Several SiO lines were detected together with the H2O lines.

Effect of collision energy and vibrational excitation on endothermic ion-molecule reactions

International Nuclear Information System (INIS)

Turner, T.P.

1984-07-01

This thesis is divided into two major parts. In the first part an experimental study of proton and deuteron transfer in H 2 + + He and HD + + He has been carried out as a function of kinetic and vibrational energy. The data gives evidence that at lower kinetic energies, the spectator stripping mechanism indeed plays an important role when H 2 + or HD + is vibrationally excited. The second half of this thesis examines the relative efficiencies between the excitation of C-C stretching vibration and collision energy on the promotion of the H atom transfer reaction of C 2 H 2 + + H 2 → C 2 H 3 + + H

Vibrational spectroscopy of the electronically excited state. 4. Nanosecond and picosecond time-resolved resonance Raman spectroscopy of carotenoid excited states

International Nuclear Information System (INIS)

Dallinger, R.F.; Farquharson, S.; Woodruff, W.H.; Rodgers, M.A.J.

1981-01-01

Resonance Raman and electronic absorption spectra are reported for the S 0 and T 1 states of the carotenoids β-carotene, zeaxanthin, echinenone, canthaxanthin, dihydroxylycopene, astaxanthin, decapreno(C 50 )-β-carotene, β-apo-8'-carotenal, and ethyl β-apo-8'-carotenoate. The results reveal qualitatively similar ground-state spectra and similar frequency shifts in all observed resonance Raman modes between S 0 and T 1 , regardless of carotenoid structure. Examinations of the relationship of the putative C--C and C==C frequencies in S 0 and T 1 reveals anomalous shifts to lower frequency in the ''single-bond'' mode upon electronic excitation. These shifts may be due to molecular distortions in the excited state which force changes in molecular motions comprising the observed modes. However, another possibility requiring no distortion is that the interaction (off-diagonal) force constants connecting the C--C and C==C modes change sign upon electronic excitation. This latter phenomenon may provide a unitary explanation for the ''anomalous'' frequency shifts in the C--C and C==C modes, both in the T 1 states of carotenoids and in the S 1 states of simpler polyenes, without postulating large, unpredicted structural changes upon excitation or general errors in existing vibrational or theoretical analyses. Resonance Raman and absorbance studies with 35-ps time resolution suggest that S 1 lifetime (of the 1 B/sub u/ and/or the 1 A/sub g/* states) of β-carotene in benzene is less than 1 ps

Detection of interstellar vibrationally excited HCN

International Nuclear Information System (INIS)

Ziurys, L.M.; Turner, B.E.

1986-01-01

Vibrationally excited HCN has been observed for the first time in the interstellar medium. The J = 3-2 rotational transitions of the l-doubled (0,1/sup 1d/,1c, 0) bending mode of HCN have been detected toward Orion-KL and IRC +10216. In Orion, the overall column density in the (0,1,0) mode, which exclusively samples the ''hot core,'' is 1.7-10 16 cm -2 and can be understood in terms of the ''doughnut'' model for Orion. The ground-state HCN column density implied by the excited-state observations is 2.3 x 10 18 cm -2 in the hot core, at least one order of magnitude greater than the column densities derived for HCN in its spike and plateau/doughnut components. Radiative excitation by 14 μm flux from IRc2 accounts for the (0,1,0) population provided the hot core is approx.6-7 x 10 16 cm distant from IRc2, in agreement with the ''cavity'' model for KL. Toward IRC +10216 we have detected J = 3-2 transitions of both (0,1/sup 1c/,/sup 1d/,0) and (0,2 0 ,0) excited states. The spectral profiles have been modeled to yield abundances and excitation conditions throughout the expanding envelope

A study of vibrational relaxation of electronically-excited molecules

International Nuclear Information System (INIS)

Datsyuk, V.V.; Izmailov, I.A.; Kochelap, V.A.

1992-09-01

The time kinetics of the vibrational relaxation of excimers is studied in the diffusional approximation. Simple formulae for functions of nonstationary vibrational distribution are found for the electronically excited molecules. Some spectral-kinetic dependencies of the excimer luminescence are explained in a new way. The possibilities of the determination of excimer parameters are discussed. The dependence of energetical characteristics of excimer lasers on these parameters is particularly emphasized. (author). 22 refs, 5 figs

Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

Science.gov (United States)

2016-06-03

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited -State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited -State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited -state

The separation of vibrational coherence from ground- and excited-electronic states in P3HT film

KAUST Repository

Song, Yin

2015-06-07

© 2015 AIP Publishing LLC. Concurrence of the vibrational coherence and ultrafast electron transfer has been observed in polymer/fullerene blends. However, it is difficult to experimentally investigate the role that the excited-state vibrational coherence plays during the electron transfer process since vibrational coherence from the ground- and excited-electronic states is usually temporally and spectrally overlapped. Here, we performed 2-dimensional electronic spectroscopy (2D ES) measurements on poly(3-hexylthiophene) (P3HT) films. By Fourier transforming the whole 2D ES datasets (S (λ 1, T∼ 2, λ 3)) along the population time (T∼ 2) axis, we develop and propose a protocol capable of separating vibrational coherence from the ground- and excited-electronic states in 3D rephasing and nonrephasing beating maps (S (λ 1, ν∼ 2, λ 3)). We found that the vibrational coherence from pure excited electronic states appears at positive frequency (+ ν∼ 2) in the rephasing beating map and at negative frequency (- ν∼ 2) in the nonrephasing beating map. Furthermore, we also found that vibrational coherence from excited electronic state had a long dephasing time of 244 fs. The long-lived excited-state vibrational coherence indicates that coherence may be involved in the electron transfer process. Our findings not only shed light on the mechanism of ultrafast electron transfer in organic photovoltaics but also are beneficial for the study of the coherence effect on photoexcited dynamics in other systems.

The separation of vibrational coherence from ground- and excited-electronic states in P3HT film

International Nuclear Information System (INIS)

Song, Yin; Hellmann, Christoph; Stingelin, Natalie; Scholes, Gregory D.

2015-01-01

Concurrence of the vibrational coherence and ultrafast electron transfer has been observed in polymer/fullerene blends. However, it is difficult to experimentally investigate the role that the excited-state vibrational coherence plays during the electron transfer process since vibrational coherence from the ground- and excited-electronic states is usually temporally and spectrally overlapped. Here, we performed 2-dimensional electronic spectroscopy (2D ES) measurements on poly(3-hexylthiophene) (P3HT) films. By Fourier transforming the whole 2D ES datasets (S(λ 1 ,T ~ 2 ,λ 3 )) along the population time (T ~ 2 ) axis, we develop and propose a protocol capable of separating vibrational coherence from the ground- and excited-electronic states in 3D rephasing and nonrephasing beating maps (S(λ 1 ,ν ~ 2 ,λ 3 )). We found that the vibrational coherence from pure excited electronic states appears at positive frequency (+ν ~ 2 ) in the rephasing beating map and at negative frequency (−ν ~ 2 ) in the nonrephasing beating map. Furthermore, we also found that vibrational coherence from excited electronic state had a long dephasing time of 244 fs. The long-lived excited-state vibrational coherence indicates that coherence may be involved in the electron transfer process. Our findings not only shed light on the mechanism of ultrafast electron transfer in organic photovoltaics but also are beneficial for the study of the coherence effect on photoexcited dynamics in other systems

Vibrational frequencies and dephasing times in excited electronic states by femtosecond time-resolved four-wave mixing

Science.gov (United States)

Joo, Taiha; Albrecht, A. C.

1993-06-01

Time-resolved degenerate four-wave mixing (TRDFWM) for an electronically resonant system in a phase-matching configuration that measures population decay is reported. Because the spectral width of input light exceeds the vibrational Bohr frequency of a strong Raman active mode, the vibrational coherence produces strong oscillations in the TRDFWM signal together with the usual population decay from the excited electronic state. The data are analyzed in terms of a four-level system: ground and excited electronic states each split by a vibrational quantum of a Raman active mode. Absolute frequencies and their dephasing times of the vibrational modes at ≈590 cm -1 are obtained for the excited as well as the ground electronic state. The vibrational dephasing rate in the excited electronic state is about an order of magnitude faster than that in the ground state, the origin of which is speculated upon.

On the nature of intramolecular vibrational energy transfer in dense molecular environments

Energy Technology Data Exchange (ETDEWEB)

Benten, Rebekka S. von [Institut fuer Physikalische Chemie der Universitaet Goettingen, Tammannstrasse 6, D-37077 Goettingen (Germany); Abel, Bernd, E-mail: Bernd.Abel@uni-lepzig.de [Wilhelm-Ostwald-Institut fuer Physikalische und Theoretische Chemie, Universitaet Leipzig, Linne-Strasse 2, D-04103 Leipzig (Germany)

2010-12-09

Graphical abstract: Mechanisms of IVR in multi-tiers of intramolecular energy levels in different molecular environments are investigated. - Abstract: Transient femtosecond-IR-pump-UV-absorption probe-spectroscopy has been employed to shed light on the nature of intramolecular vibrational energy transfer (IVR) in dense molecular environments ranging from the diluted gas phase to the liquid. A general feature in our experiments and those of others is that IVR proceeds via multiple timescales if overtones or combination vibrations of high frequency modes are excited. It has been found that collisions enhance IVR if its (slower) timescales can compete with collisions. This enhancement is, however, much more weaker and rather inefficient as opposed to the effect of collisions on intermolecular energy transfer which is well known. In a series of experiments we found that IVR depends not significantly on the average energy transferred in a collision but rather on the number of collisions. The collisions are much less efficient in affecting IVR than VET. We conclude that collision induced broadening of vibrational energy levels reduces the energy gaps and enhances existing couplings between tiers. The present results are an important step forward to rationalize and understand apparently different and not consistent results from different groups on different molecular systems between gas and liquid phases.

Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: an Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach.

Science.gov (United States)

Chiariello, Maria Gabriella; Rega, Nadia

2018-03-22

Advances in time-resolved vibrational spectroscopy techniques provided a new stimulus for understanding the transient molecular dynamics triggered by the electronic excitation. The detailed interpretation of such time-dependent spectroscopic signals is a challenging task from both experimental and theoretical points of view. We simulated and analyzed the transient photorelaxation of the pyranine photoacid in aqueous solution, with special focus on structural parameters and low frequency skeleton modes that are possibly preparatory for the photoreaction occurring at later time, as suggested by experimental spectroscopic studies. To this aim, we adopted an accurate computational protocol that combines excited state ab initio molecular dynamics within an hybrid quantum mechanical/molecular mechanics framework and a time-resolved vibrational analysis based on the Wavelet transform. According to our results, the main nuclear relaxation on the excited potential energy surface is completed in about 500 fs, in agreement with experimental data. The rearrangement of C-C bonds occurs according to a complex vibrational dynamics, showing oscillatory patterns that are out of phase and modulated by modes below 200 cm -1 . We also analyzed in both the ground and the excited state the evolution of some structural parameters involved in excited state proton transfer reaction, namely, those involving the pyranine and the water molecule hydrogen bonded to the phenolic O-H group. Both the hydrogen bond distance and the intermolecular orientation are optimized in the excited state, resulting in a tighter proton donor-acceptor couple. Indeed, we found evidence that collective low frequency skeleton modes, such as the out of plane wagging at 108 cm -1 and the deformation at 280 cm -1 , are photoactivated by the ultrafast part of the relaxation and modulate the pyranine-water molecule rearrangement, favoring the preparatory step for the photoreactivity.

Vibrational motions in rotating nuclei studied by Coulomb excitations

Energy Technology Data Exchange (ETDEWEB)

Shimizu, Yoshifumi R [Kyushu Univ., Fukuoka (Japan). Dept. of Physics

1998-03-01

As is well-known Coulomb excitation is an excellent tool to study the nuclear collective motions. Especially the vibrational excitations in rotating nuclei, which are rather difficult to access by usual heavy-ion fusion reactions, can be investigated in detail. Combined with the famous 8{pi}-Spectrometer, which was one of the best {gamma}-ray detector and had discovered some of superdeformed bands, such Coulomb excitation experiments had been carried out at Chalk River laboratory just before it`s shutdown of physics division. In this meeting some of the experimental data are presented and compared with the results of theoretical investigations. (author)

Excitation of blade vibration under rotation by synchronous electromagnet

Czech Academy of Sciences Publication Activity Database

Pešek, Luděk; Vaněk, František; Bula, Vítězslav; Cibulka, Jan

2011-01-01

Roč. 18, 3/4 (2011), s. 1-9 ISSN 1802-1484 R&D Projects: GA ČR GA101/09/1166 Institutional research plan: CEZ:AV0Z20760514 Keywords : blade * vibration * excitation * electromagnet Subject RIV: BI - Acoustics

Control of liquid crystal molecular orientation using ultrasound vibration

Energy Technology Data Exchange (ETDEWEB)

Taniguchi, Satoki [Faculty of Life and Medical Sciences, Doshisha University, 1-3 Tataramiyakodani, Kyotanabe, Kyoto 610-0321 (Japan); Wave Electronics Research Center, Doshisha University, 1-3 Tataramiyakodani, Kyotanabe, Kyoto 610-0321 (Japan); Koyama, Daisuke; Matsukawa, Mami [Wave Electronics Research Center, Doshisha University, 1-3 Tataramiyakodani, Kyotanabe, Kyoto 610-0321 (Japan); Faculty of Science and Engineering, Doshisha University, 1-3 Tataramiyakodani, Kyotanabe, Kyoto 610-0321 (Japan); Shimizu, Yuki; Emoto, Akira [Faculty of Science and Engineering, Doshisha University, 1-3 Tataramiyakodani, Kyotanabe, Kyoto 610-0321 (Japan); Nakamura, Kentaro [Precision and Intelligence Laboratory, Tokyo Institute of Technology, 4259-R2-26, Nagatsuta-cho, Midori-ku, Yokohama 226-8503 (Japan)

2016-03-07

We propose a technique to control the orientation of nematic liquid crystals using ultrasound and investigate the optical characteristics of the oriented samples. An ultrasonic liquid crystal cell with a thickness of 5–25 μm and two ultrasonic lead zirconate titanate transducers was fabricated. By exciting the ultrasonic transducers, the flexural vibration modes were generated on the cell. An acoustic radiation force to the liquid crystal layer was generated, changing the molecular orientation and thus the light transmission. By modulating the ultrasonic driving frequency and voltage, the spatial distribution of the molecular orientation of the liquid crystals could be controlled. The distribution of the transmitted light intensity depends on the thickness of the liquid crystal layer because the acoustic field in the liquid crystal layer is changed by the orientational film.

A method for the direct measurement of electronic site populations in a molecular aggregate using two-dimensional electronic-vibrational spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Lewis, Nicholas H. C.; Dong, Hui; Oliver, Thomas A. A.; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States)

2015-09-28

Two dimensional electronic spectroscopy has proved to be a valuable experimental technique to reveal electronic excitation dynamics in photosynthetic pigment-protein complexes, nanoscale semiconductors, organic photovoltaic materials, and many other types of systems. It does not, however, provide direct information concerning the spatial structure and dynamics of excitons. 2D infrared spectroscopy has become a widely used tool for studying structural dynamics but is incapable of directly providing information concerning electronic excited states. 2D electronic-vibrational (2DEV) spectroscopy provides a link between these domains, directly connecting the electronic excitation with the vibrational structure of the system under study. In this work, we derive response functions for the 2DEV spectrum of a molecular dimer and propose a method by which 2DEV spectra could be used to directly measure the electronic site populations as a function of time following the initial electronic excitation. We present results from the response function simulations which show that our proposed approach is substantially valid. This method provides, to our knowledge, the first direct experimental method for measuring the electronic excited state dynamics in the spatial domain, on the molecular scale.

Excitation of vibrational quanta in furfural by intermediate-energy electrons

Science.gov (United States)

Jones, D. B.; Neves, R. F. C.; Lopes, M. C. A.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Lima, M. A. P.; García, G.; Blanco, F.; Brunger, M. J.

2015-12-01

We report cross sections for electron-impact excitation of vibrational quanta in furfural, at intermediate incident electron energies (20, 30, and 40 eV). The present differential cross sections are measured over the scattered electron angular range 10°-90°, with corresponding integral cross sections subsequently being determined. Furfural is a viable plant-derived alternative to petrochemicals, being produced via low-temperature plasma treatment of biomass. Current yields, however, need to be significantly improved, possibly through modelling, with the present cross sections being an important component of such simulations. To the best of our knowledge, there are no other cross sections for vibrational excitation of furfural available in the literature, so the present data are valuable for this important molecule.

Time delay for resonant vibrational excitation in electron--molecule collisions

International Nuclear Information System (INIS)

Gauyacq, J.P.

1990-01-01

An analysis of the time delay associated with vibrational excitation in electron--molecule collision is presented. It consists of a direct study of the time dependence of the process for three model systems. An electron wave packet, that is narrow in time, is sent on the target and the amplitudes in the different inelastic channels are studied as functions of time. The time delay is found to correspond to very different time effects: broadenings, shifts in time of the wave packet, but also complex distortions that cannot be represented by a time delay. The direct analysis of the scattered wave also provides new insights into the vibrational excitation process. It should be a useful tool to analyze complex collision processes

Excitation of vibrational quanta in furfural by intermediate-energy electrons

Energy Technology Data Exchange (ETDEWEB)

Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG (Brazil); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG (Brazil); Costa, R. F. da [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, 13083-859 São Paulo (Brazil); Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, 09210-580 São Paulo (Brazil); Varella, M. T. do N. [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); Lima, M. A. P. [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, 13083-859 São Paulo (Brazil); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); and others

2015-12-14

We report cross sections for electron-impact excitation of vibrational quanta in furfural, at intermediate incident electron energies (20, 30, and 40 eV). The present differential cross sections are measured over the scattered electron angular range 10°–90°, with corresponding integral cross sections subsequently being determined. Furfural is a viable plant-derived alternative to petrochemicals, being produced via low-temperature plasma treatment of biomass. Current yields, however, need to be significantly improved, possibly through modelling, with the present cross sections being an important component of such simulations. To the best of our knowledge, there are no other cross sections for vibrational excitation of furfural available in the literature, so the present data are valuable for this important molecule.

Excitation of vibrational quanta in furfural by intermediate-energy electrons

International Nuclear Information System (INIS)

Jones, D. B.; Neves, R. F. C.; Lopes, M. C. A.; Costa, R. F. da; Varella, M. T. do N.; Bettega, M. H. F.; Lima, M. A. P.; García, G.

2015-01-01

We report cross sections for electron-impact excitation of vibrational quanta in furfural, at intermediate incident electron energies (20, 30, and 40 eV). The present differential cross sections are measured over the scattered electron angular range 10°–90°, with corresponding integral cross sections subsequently being determined. Furfural is a viable plant-derived alternative to petrochemicals, being produced via low-temperature plasma treatment of biomass. Current yields, however, need to be significantly improved, possibly through modelling, with the present cross sections being an important component of such simulations. To the best of our knowledge, there are no other cross sections for vibrational excitation of furfural available in the literature, so the present data are valuable for this important molecule

Positron-attachment to small molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach

Energy Technology Data Exchange (ETDEWEB)

Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of NanoBioScience, Yokohama City University, 22-2 Seto, Kanazawa, Yokohama 236-0027 (Japan)

2015-12-31

To theoretically demonstrate the binding of a positron to small polarized molecules, we have calculated the vibrational averaged positron affinity (PA) values along the local vibrational contribution with the configuration interaction level of multi-component molecular orbital method. This method can take the electron-positron correlation contribution into account through single electronic - single positronic excitation configurations. The PA values are enhanced by including the local vibrational contribution from vertical PA values due to the anharmonicity of the potential.

Quantum control of vibrational excitations in a heteronuclear ...

Indian Academy of Sciences (India)

WINTEC

Optimal control theory is applied to obtain infrared laser pulses for selective vibrational exci- tation in a ... introduced in the field prior to evaluation of the cost functional for better field shape. Conjugate ... focused greater attention on optimal control of quan- tum states ... from the ground state to the first excited state in a.

Intermediate energy electron impact excitation of composite vibrational modes in phenol

Energy Technology Data Exchange (ETDEWEB)

Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, G.P.O. Box 2100, Adelaide, SA 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, Minas Gerais (Brazil); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, G.P.O. Box 2100, Adelaide, SA 5001 (Australia); Lopes, M. C. A.; Nixon, K. L. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, Minas Gerais (Brazil); Oliveira, E. M. de; Lima, M. A. P. [Instituto de Física ‘Gleb Wataghin,’ Universidade Estadual de Campinas, 13083-859 Campinas, São Paulo (Brazil); Costa, R. F. da [Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo (Brazil); Varella, M. T. do N. [Instituto de Física, Universidade de São Paulo, C.P. 66318, 05315-970 São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, C.P. 19044, 81531-990 Curitiba, Paraná (Brazil); Silva, G. B. da [Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, G.P.O. Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

2015-05-21

We report differential cross section results from an experimental investigation into the electron impact excitation of a number of the low-lying composite (unresolved) vibrational modes in phenol (C{sub 6}H{sub 5}OH). The measurements were carried out at incident electron energies in the range 15–40 eV and for scattered-electron angles in the range 10–90°. The energy resolution of those measurements was typically ∼80 meV. Calculations, using the GAMESS code, were also undertaken with a B3LYP/aug-cc-pVDZ level model chemistry, in order to enable us to assign vibrational modes to the features observed in our energy loss spectra. To the best of our knowledge, the present cross sections are the first to be reported for vibrational excitation of the C{sub 6}H{sub 5}OH molecule by electron impact.

Lifetime-vibrational interference effects in resonantly excited x-ray emission spectra of CO

Energy Technology Data Exchange (ETDEWEB)

Skytt, P.; Glans, P.; Gunnelin, K. [Uppsala Univ. (Sweden)] [and others

1997-04-01

The parity selection rule for resonant X-ray emission as demonstrated for O{sub 2} and N{sub 2} can be seen as an effect of interference between coherently excited degenerate localized core states. One system where the core state degeneracy is not exact but somewhat lifted was previously studied at ALS, namely the resonant X-ray emission of amino-substituted benzene (aniline). It was shown that the X-ray fluorescence spectrum resulting from excitation of the C1s at the site of the {open_quotes}aminocarbon{close_quotes} could be described in a picture separating the excitation and the emission processes, whereas the spectrum corresponding to the quasi-degenerate carbons could not. Thus, in this case it was necessary to take interference effects between the quasi-degenerate intermediate core excited states into account in order to obtain agreement between calculations and experiment. The different vibrational levels of core excited states in molecules have energy splittings which are of the same order of magnitude as the natural lifetime broadening of core excitations in the soft X-ray range. Therefore, lifetime-vibrational interference effects are likely to appear and influence the band shapes in resonant X-ray emission spectra. Lifetime-vibrational interference has been studied in non-resonant X-ray emission, and in Auger spectra. In this report the authors discuss results of selectively excited soft X-ray fluorescence spectra of molecules, where they focus on lifetime-interference effects appearing in the band shapes.

Millimeterwave spectroscopy of active laser plasmas; the excited vibrational states of HCN

International Nuclear Information System (INIS)

De Lucia, F.C.; Helminger, P.A.

1977-01-01

Millimeter and submillimeter microwave techniques have been used for the spectroscopic study of an HCN laser plasma. Forty-seven rotational transitions in 12 excited vibrational states have been observed. Numerous rotational, vibrational, and perturbation parameters have been calculated from these data. A discussion of experimental techniques is included

Mean excitation energies for molecular ions

Energy Technology Data Exchange (ETDEWEB)

Jensen, Phillip W.K.; Sauer, Stephan P.A. [Department of Chemistry, University of Copenhagen, Copenhagen (Denmark); Oddershede, Jens [Department of Physics, Chemistry, and Pharmacy, University of Southern Denmark, Odense (Denmark); Quantum Theory Project, Departments of Physics and Chemistry, University of Florida, Gainesville, FL (United States); Sabin, John R., E-mail: sabin@qtp.ufl.edu [Department of Physics, Chemistry, and Pharmacy, University of Southern Denmark, Odense (Denmark); Quantum Theory Project, Departments of Physics and Chemistry, University of Florida, Gainesville, FL (United States)

2017-03-01

The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase with ionic charge. However, while the mean excitation energies of atoms also increase with atomic number, the opposite is the case for mean excitation energies for molecules and molecular ions. The origin of these effects is explained by considering the spectral representation of the excited state contributing to the mean excitation energy.

Realisation and crossed molecular beams study of H2/O chemical reactions at several excited states

International Nuclear Information System (INIS)

Marx, Jacqueline

1986-01-01

This work is devoted to the study of the reactive collision O + H 2 OH + H in a crossed beam experiment. This process including several channels taken a part in the chemistry of the upper atmosphere as well as in the combustion of hydrogen. According to the electronic or vibrational state of the reactants, the OH radical is produced in its ground electronic state OH (X 2 π) or in its first excited state OH (A 2 Σ + ). When the reactants are in their ground state, the reaction is endothermic in the conditions of the experiment (center of mass kinetic energy ≅ 0.12 eV). The following reactions have been obtained: O( 1 D) +H 2 (v=O) → OH (X 2 π) +H( 2 S) and O( 1 D) +H 2 (v≥5) → OH (A 2 Σ + ) +H( 2 S). The atomic oxygen is produced in its excited state O( 1 D) in a radio-frequency discharge which dissociates the molecular oxygen seeded in a carrier gas (He or Ar) and the hydrogen molecules are excited vibrationally by electron bombardment. The first reaction is studied by time-of-flight measurements. In this way, it has been possible to observe the different vibrational levels on which the OH radical is produced. The analysis of this vibrational distribution shows the competition between the abstraction and insertion-dissociation mechanisms. In the second reaction, the analysis of the spontaneous fluorescence of OH (A 2 Σ + ) reveals a very hot and non-Boltzmann rotational excitation. (author) [fr

The Modeling and Analysis for the Self-Excited Vibration of the Maglev Vehicle-Bridge Interaction System

Directory of Open Access Journals (Sweden)

Jinhui Li

2015-01-01

Full Text Available This paper addresses the self-excited vibration problems of maglev vehicle-bridge interaction system which greatly degrades the stability of the levitation control, decreases the ride comfort, and restricts the cost of the whole system. Firstly, two levitation models with different complexity are developed, and the comparison of the energy curves associated with the two models is carried out. We conclude that the interaction model with a single levitation control unit is sufficient for the study of the self-excited vibration. Then, the principle underlying the self-excited vibration is explored from the standpoint of work acting on the bridge done by the levitation system. Furthermore, the influences of the parameters, including the modal frequency and modal damping of bridge, the gain of the controller, the sprung mass, and the unsprung mass, on the stability of the interaction system are carried out. The study provides a theoretical guidance for solving the self-excited vibration problems of the vehicle-bridge interaction systems.

Vibrationally coupled electron transport through single-molecule junctions

Energy Technology Data Exchange (ETDEWEB)

Haertle, Rainer

2012-04-26

vibrational effects have a profound influence on the transport characteristics of a single-molecule contact and play therefore a fundamental role in this transport problem. Our findings demonstrate that vibrationally coupled electron transport through a molecular junction involves two types of processes: (i) transport processes, where an electron tunnels through the molecular bridge from one lead to the other, and (ii) electron-hole pair creation processes, where an electron tunnels from one of the leads onto the molecular bridge and back to the same lead again. Transport processes directly contribute to the electrical current flowing through a molecular contact and involve both excitation and deexcitation processes of the vibrational modes of the junction. Electron-hole pair creation processes do not directly contribute to the electrical current and typically involve only deexcitation processes. Nevertheless, they constitute a cooling mechanism for the vibrational modes of a single-molecule junction that is as important as cooling by transport processes. As the level of vibrational excitation determines the efficiency of electron transport processes, they have an indirect influence on the electrical current flowing through the junction. As we show, however, this influence can be substantial, in particular, if the molecule is coupled asymmetrically to the leads. Accounting for all these processes and their complex interrelationship, we analyze a number of intriguing transport phenomena, including rectification, negative differential resistance, anomalous peak broadening, mode-selective vibrational excitation and vibrationally induced decoherence. Moreover, we show that higher levels of vibrational excitation are obtained for weaker electronic-vibrational coupling. Thus, based on physical grounds, we establish a relation between the weak electronic-vibrational coupling limit and the limit of large bias voltages, where the level of vibrational excitation in a molecular junction

Stochastic output error vibration-based damage detection and assessment in structures under earthquake excitation

Science.gov (United States)

Sakellariou, J. S.; Fassois, S. D.

2006-11-01

A stochastic output error (OE) vibration-based methodology for damage detection and assessment (localization and quantification) in structures under earthquake excitation is introduced. The methodology is intended for assessing the state of a structure following potential damage occurrence by exploiting vibration signal measurements produced by low-level earthquake excitations. It is based upon (a) stochastic OE model identification, (b) statistical hypothesis testing procedures for damage detection, and (c) a geometric method (GM) for damage assessment. The methodology's advantages include the effective use of the non-stationary and limited duration earthquake excitation, the handling of stochastic uncertainties, the tackling of the damage localization and quantification subproblems, the use of "small" size, simple and partial (in both the spatial and frequency bandwidth senses) identified OE-type models, and the use of a minimal number of measured vibration signals. Its feasibility and effectiveness are assessed via Monte Carlo experiments employing a simple simulation model of a 6 storey building. It is demonstrated that damage levels of 5% and 20% reduction in a storey's stiffness characteristics may be properly detected and assessed using noise-corrupted vibration signals.

Synchronization of Two Asymmetric Exciters in a Vibrating System

Directory of Open Access Journals (Sweden)

Zhaohui Ren

2011-01-01

Full Text Available We investigate synchronization of two asymmetric exciters in a vibrating system. Using the modified average method of small parameters, we deduce the non-dimensional coupling differential equations of the two exciters (NDDETE. By using the condition of existence for the zero solutions of the NDDETE, the condition of implementing synchronization is deduced: the torque of frequency capture is equal to or greater than the difference in the output electromagnetic torque between the two motors. Using the Routh-Hurwitz criterion, we deduce the condition of stability of synchronization that the inertia coupling matrix of the two exciters is positive definite. A numeric result shows that the structural parameters can meet the need of synchronization stability.

Measurements of vibrational excitation of N2, CO, and NO by low energy proton impact

International Nuclear Information System (INIS)

Krutein, J.; Linder, F.

1979-01-01

Differential scattering experiments are reported for proton impact on N 2 , CO, and NO in the energy range E/sub lab/=30--80 eV. The measurements include the range of very small scattering angles around 0 0 as well as the rainbow region. The vibrationally resolved energy-loss spectra show a relatively low vibrational inelasticity for all three systems. Differential cross sections, transition probabilities, and the mean vibrational energy transfer are presented. Rotational excitation is indicated by the broadening of the energy-loss peaks which is most significant for H + --NO. The small-angle scattering data for vibrational excitation in CO show good agreement with the impact parameter theory using the known long-range interactions for this system

Cooling of molecular ion beams

International Nuclear Information System (INIS)

Wolf, A.; Krohn, S.; Kreckel, H.; Lammich, L.; Lange, M.; Strasser, D.; Grieser, M.; Schwalm, D.; Zajfman, D.

2004-01-01

An overview of the use of stored ion beams and phase space cooling (electron cooling) is given for the field of molecular physics. Emphasis is given to interactions between molecular ions and electrons studied in the electron cooler: dissociative recombination and, for internally excited molecular ions, electron-induced ro-vibrational cooling. Diagnostic methods for the transverse ion beam properties and for the internal excitation of the molecular ions are discussed, and results for phase space cooling and internal (vibrational) cooling are presented for hydrogen molecular ions

Molecular vibration-activity relationship in the agonism of adenosine receptors.

Science.gov (United States)

Chee, Hyun Keun; Oh, S June

2013-12-01

The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors. The resulting dendrogram was compared with those of another kind of fingerprint or descriptor. The dendrogram result produced by corralled intensity of molecular vibrational frequency outperformed four other analyses in the current study of adenosine receptor agonism and antagonism. The tree that was produced by clustering analysis of molecular vibration patterns showed its potential for the functional classification of adenosine receptor ligands.

Dissociative ionization of liquid water induced by vibrational overtone excitation

International Nuclear Information System (INIS)

Natzle, W.C.

1983-03-01

Photochemistry of vibrationally activated ground electronic state liquid water to produce H + and OH - ions has been initiated by pulsed, single-photon excitation of overtone and combination transitions. Transient conductivity measurements were used to determine quantum yields as a function of photon energy, isotopic composition, and temperature. The equilibrium relaxation rate following perturbation by the vibrationally activated reaction was also measured as a function of temperature reaction and isotopic composition. In H 2 O, the quantum yield at 283 +- 1 K varies from 2 x 10 -9 to 4 x 10 -5 for wave numbers between 7605 and 18140 cm -1 . In D 2 O, the dependence of quantum yield on wavelength has the same qualitative shape as for H 2 O, but is shifted to lower quantum yields. The position of a minimum in the quantum yield versus hydrogen mole fraction curve is consistent with a lower quantum yield for excitation of HOD in D 2 O than for excitation of D 2 O. The ionic recombination distance of 5.8 +- 0.5 A is constant within experimental error with temperature in H 2 O and with isotopic composition at 25 +- 1 0 C

Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors

Directory of Open Access Journals (Sweden)

Hyun Keun Chee

2013-12-01

Full Text Available The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors. The resulting dendrogram was compared with those of another kind of fingerprint or descriptor. The dendrogram result produced by corralled intensity of molecular vibrational frequency outperformed four other analyses in the current study of adenosine receptor agonism and antagonism. The tree that was produced by clustering analysis of molecular vibration patterns showed its potential for the functional classification of adenosine receptor ligands.

The Astrophysical Weeds: Rotational Transitions in Excited Vibrational States

Science.gov (United States)

Alonso, José L.; Kolesniková, Lucie; Alonso, Elena R.; Mata, Santiago

2017-06-01

The number of unidentified lines in the millimeter and submillimeter wave surveys of the interstellar medium has grown rapidly. The major contributions are due to rotational transitions in excited vibrational states of a relatively few molecules that are called the astrophysical weeds. necessary data to deal with spectral lines from astrophysical weeds species can be obtained from detailed laboratory rotational measurements in the microwave and millimeter wave region. A general procedure is being used at Valladolid combining different time and/or frequency domain spectroscopic tools of varying importance for providing the precise set of spectroscopic constants that could be used to search for this species in the ISM. This is illustrated in the present contribution through its application to several significant examples. Fortman, S. M., Medvedev, I. R., Neese, C.F., & De Lucia, F.C. 2010, ApJ,725, 1682 Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile, L. Kolesniková, E. R. Alonso, S. Mata, and J. L. Alonso, The Astrophysical Journal Supplement Series 2017, (in press).

An inverse method for identification of a distributed random excitation acting on a vibrating structure flow-induced vibration application

International Nuclear Information System (INIS)

Perotin, L.; Granger, S.

1997-01-01

In order to improve the prediction of wear problems due to flow-induced vibration in PWR components, an inverse method for identifying a distributed random excitation acting on a dynamical system has been developed at EDF. This method, whose applications go far beyond the flow-induced vibration field, has been implemented into the MEIDEE software. This method is presented. (author)

Dissociation pathways of a single dimethyl disulfide on Cu(111): Reaction induced by simultaneous excitation of two vibrational modes

Energy Technology Data Exchange (ETDEWEB)

Motobayashi, Kenta, E-mail: kmotobayashi@cat.hokudai.ac.jp [Catalysis Research Center, Hokkaido University, Sapporo 001-0021 (Japan); Department of Advanced Materials Science, The University of Tokyo, Kashiwa 277-8561 (Japan); Surface and Interface Science Laboratory, RIKEN, Wako 351-0198 (Japan); Kim, Yousoo [Surface and Interface Science Laboratory, RIKEN, Wako 351-0198 (Japan); Arafune, Ryuichi [International Center for Materials Nanoarchitectonics, National Institute for Materials Science, Tsukuba 305-0044 (Japan); Ohara, Michiaki; Ueba, Hiromu; Kawai, Maki, E-mail: maki@k.u-tokyo.ac.jp [Department of Advanced Materials Science, The University of Tokyo, Kashiwa 277-8561 (Japan)

2014-05-21

We present a novel reaction mechanism for a single adsorbed molecule that proceeds via simultaneous excitation of two different vibrational modes excited by inelastic tunneling electrons from a scanning tunneling microscope. Specifically, we analyze the dissociation of a single dimethyl disulfide (DMDS, (CH{sub 3}S){sub 2}) molecule on Cu(111) by using a versatile theoretical method, which permits us to simulate reaction rates as a function of sample bias voltage. The reaction is induced by the excitation of C-H stretch and S-S stretch modes by a two-electron process at low positive bias voltages. However, at increased voltages, the dissociation becomes a single-electron process that excites a combination mode of these stretches, where excitation of the C-H stretch is the energy source and excitation of the S-S stretch mode enhances the anharmonic coupling rate. A much smaller dissociation yield (few orders of magnitude) at negative bias voltages is understood in terms of the projected density of states of a single DMDS on Cu(111), which reflects resonant excitation through the molecular orbitals.

Molecular couplings and energy exchange between DNA and water mapped by femtosecond infrared spectroscopy of backbone vibrations

Directory of Open Access Journals (Sweden)

Yingliang Liu

2017-07-01

Full Text Available Molecular couplings between DNA and water together with the accompanying processes of energy exchange are mapped via the ultrafast response of DNA backbone vibrations after OH stretch excitation of the water shell. Native salmon testes DNA is studied in femtosecond pump-probe experiments under conditions of full hydration and at a reduced hydration level with two water layers around the double helix. Independent of their local hydration patterns, all backbone vibrations in the frequency range from 940 to 1120 cm–1 display a quasi-instantaneous reshaping of the spectral envelopes of their fundamental absorption bands upon excitation of the water shell. The subsequent reshaping kinetics encompass a one-picosecond component, reflecting the formation of a hot ground state of the water shell, and a slower contribution on a time scale of tens of picoseconds. Such results are benchmarked by measurements with resonant excitation of the backbone modes, resulting in distinctly different absorption changes. We assign the fast changes of DNA absorption after OH stretch excitation to structural changes in the water shell which couple to DNA through the local electric fields. The second slower process is attributed to a flow of excess energy from the water shell into DNA, establishing a common heated ground state in the molecular ensemble. This interpretation is supported by theoretical calculations of the electric fields exerted by the water shell at different temperatures.

Differential cross sections for electron-impact vibrational-excitation of tetrahydrofuran at intermediate impact energies

Energy Technology Data Exchange (ETDEWEB)

Do, T. P. T. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); School of Education, Can Tho University, Campus II, 3/2 Street, Xuan Khanh, Ninh Kieu, Can Tho City (Viet Nam); Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Konovalov, D. A.; White, R. D. [College of Science, Technology and Engineering, James Cook University, Townsville (Australia); Brunger, M. J., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Jones, D. B., E-mail: michael.brunger@flinders.edu.au, E-mail: darryl.jones@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia)

2015-03-28

We report differential cross sections (DCSs) for electron-impact vibrational-excitation of tetrahydrofuran, at intermediate incident electron energies (15-50 eV) and over the 10°-90° scattered electron angular range. These measurements extend the available DCS data for vibrational excitation for this species, which have previously been obtained at lower incident electron energies (≤20 eV). Where possible, our data are compared to the earlier measurements in the overlapping energy ranges. Here, quite good agreement was generally observed where the measurements overlapped.

Molecular Vibration-Activity Relationship in the Agonism of Adenosine Receptors

OpenAIRE

Chee, Hyun Keun; Oh, S. June

2013-01-01

The molecular vibration-activity relationship in the receptor-ligand interaction of adenosine receptors was investigated by structure similarity, molecular vibration, and hierarchical clustering in a dataset of 46 ligands of adenosine receptors. The resulting dendrogram was compared with those of another kind of fingerprint or descriptor. The dendrogram result produced by corralled intensity of molecular vibrational frequency outperformed four other analyses in the current study of adenosine ...

Ultrafast Desorption by Impulsive Vibrational Excitation (DIVE). Applications in laser surgery, mass spectrometry and towards ultimate limits in biodiagnosis

International Nuclear Information System (INIS)

Ren, Ling

2015-07-01

The prospects for minimally invasive surgery, spatial imaging with mass spectrometry and rapid high throughput biodiagnosis require new means of tissue incision and biomolecule extraction with conserved molecular structure. Towards this aim, a laser ablation process is utilized in this dissertation, which is capable of performing precise tissue incision with minimal collateral damage and extracting intact biological entities with conserved biological functions. The method is based on the recently developed Picosecond Infrared Laser (PIRL) designed to excite selectively the water vibrational modes under the condition of ultrafast Desorption by Impulsive Vibrational Excitation (DIVE). The basic concept is that the selectively excited water molecules act as propellant to ablate whole biological complexes into the plume, faster than any thermal deleterious effect or fragmentation that would mask molecular identities.The PIRL ablation under DIVE condition is applied for the first time to six types of ocular tissues, rendering precise and minimally invasive incisions in a well-controlled and reproducible way. An eminent demonstration is the contact-free and applanation-free corneal trephination with the PIRL. Mass spectrometry and other analytical techniques show that great abundance of proteins with various molecular weights are extracted from the tissue by the PIRL ablation, and that fragmentation or other chemical alternation does not occur to the proteins in the ablation plume. With various microscope imaging and biochemical analysis methods, nano-scale single protein molecules, viruses and cells in the ablation plume are found to be morphologically and functionally identical to their corresponding controls. The PIRL ablation provides a new means to push the frontiers of laser surgery in ophthalmology and can be applied to resolve chemical activities in situ and in vivo. The most important finding is the conserved nature of the extracted biological entities

Ultrafast Desorption by Impulsive Vibrational Excitation (DIVE). Applications in laser surgery, mass spectrometry and towards ultimate limits in biodiagnosis

Energy Technology Data Exchange (ETDEWEB)

Ren, Ling

2015-07-15

The prospects for minimally invasive surgery, spatial imaging with mass spectrometry and rapid high throughput biodiagnosis require new means of tissue incision and biomolecule extraction with conserved molecular structure. Towards this aim, a laser ablation process is utilized in this dissertation, which is capable of performing precise tissue incision with minimal collateral damage and extracting intact biological entities with conserved biological functions. The method is based on the recently developed Picosecond Infrared Laser (PIRL) designed to excite selectively the water vibrational modes under the condition of ultrafast Desorption by Impulsive Vibrational Excitation (DIVE). The basic concept is that the selectively excited water molecules act as propellant to ablate whole biological complexes into the plume, faster than any thermal deleterious effect or fragmentation that would mask molecular identities.The PIRL ablation under DIVE condition is applied for the first time to six types of ocular tissues, rendering precise and minimally invasive incisions in a well-controlled and reproducible way. An eminent demonstration is the contact-free and applanation-free corneal trephination with the PIRL. Mass spectrometry and other analytical techniques show that great abundance of proteins with various molecular weights are extracted from the tissue by the PIRL ablation, and that fragmentation or other chemical alternation does not occur to the proteins in the ablation plume. With various microscope imaging and biochemical analysis methods, nano-scale single protein molecules, viruses and cells in the ablation plume are found to be morphologically and functionally identical to their corresponding controls. The PIRL ablation provides a new means to push the frontiers of laser surgery in ophthalmology and can be applied to resolve chemical activities in situ and in vivo. The most important finding is the conserved nature of the extracted biological entities

Laboratory characterization and astrophysical detection of vibrationally excited states of vinyl cyanide in Orion-KL

Science.gov (United States)

López, A.; Tercero, B.; Kisiel, Z.; Daly, A. M.; Bermúdez, C.; Calcutt, H.; Marcelino, N.; Viti, S.; Drouin, B. J.; Medvedev, I. R.; Neese, C. F.; Pszczółkowski, L.; Alonso, J. L.; Cernicharo, J.

2014-12-01

= 1 ⇔ (ν11 = 1,ν15 = 1) dyad (at 806.4/809.9 K), and ν11 = 3 (at 987.9 K), are populated under warm and dense conditions, so they probe the hottest parts of the Orion-KL source. The vibrational temperatures derived for the ν11 = 1, ν11 = 2, and ν15 = 1 states are 252 ± 76 K, 242 ± 121 K, and 227 ± 68 K, respectively; all of them are close to the mean kinetic temperature of the hot core component (210 K). The total column density of CH2CHCN in the ground state is (3.0 ± 0.9) × 1015 cm-2. We report the detection of methyl isocyanide (CH3NC) for the first time in Orion-KL and a tentative detection of vinyl isocyanide (CH2CHNC). We also give column density ratios between the cyanide and isocyanide isomers, obtaining a N(CH3NC)/N(CH3CN) ratio of 0.002. Conclusions: Laboratory characterization of many previously unassigned vibrationally excited states of vinyl cyanide ranging from microwave to THz frequencies allowed us to detect these molecular species in Orion-KL. Column density, rotational and vibrational temperatures for CH2CHCN in their ground and excited states, and the isotopologues have been constrained by means of a sample of more than 1000 lines in this survey. The full Tables A.6-A.14 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/572/A44This work was based on observations carried out with the IRAM-30 m telescope. IRAM is supported by INSU/CNRS (France), MPG (Germany), and IGN (Spain).

Current Density Distribution on the Perimeter of Waveguide Exciter Cylindrical Vibrator Conductor

OpenAIRE

Zakharia, Yosyp

2010-01-01

On ground of electrodynamic analysis the surface current distribution nonuniformity on the perimeter of waveguide-exciter cylindrical conductor is found. Considerable influence of current distribution nonuniformity on exciter input reactance is established. It is also showed, that the current distribution on the vibrator perimeter, for conductor radius no greater then 0,07 of waveguide cross section breadth, approximately uniform is.

On the nature of highly vibrationally excited states of thiophosgene

Indian Academy of Sciences (India)

Understanding the nature of the highly excited molecu- lar eigenstates is equivalent to deciphering the mecha- nism of intramolecular vibrational energy redistribution. (IVR) occurring in the molecule.1 However, the assign- ment of eigenstates is far from simple. The existence of and interplay of several strong anharmonic ...

Dissociative ionization of liquid water induced by vibrational overtone excitation

Energy Technology Data Exchange (ETDEWEB)

Natzle, W.C.

1983-03-01

Photochemistry of vibrationally activated ground electronic state liquid water to produce H/sup +/ and OH/sup -/ ions has been initiated by pulsed, single-photon excitation of overtone and combination transitions. Transient conductivity measurements were used to determine quantum yields as a function of photon energy, isotopic composition, and temperature. The equilibrium relaxation rate following perturbation by the vibrationally activated reaction was also measured as a function of temperature reaction and isotopic composition. In H/sub 2/O, the quantum yield at 283 +- 1 K varies from 2 x 10/sup -9/ to 4 x 10/sup -5/ for wave numbers between 7605 and 18140 cm/sup -1/. In D/sub 2/O, the dependence of quantum yield on wavelength has the same qualitative shape as for H/sub 2/O, but is shifted to lower quantum yields. The position of a minimum in the quantum yield versus hydrogen mole fraction curve is consistent with a lower quantum yield for excitation of HOD in D/sub 2/O than for excitation of D/sub 2/O. The ionic recombination distance of 5.8 +- 0.5 A is constant within experimental error with temperature in H/sub 2/O and with isotopic composition at 25 +- 1/sup 0/C.

Vibrational excitation of hydrogen molecules by two-photon absorption and third-harmonic generation

Science.gov (United States)

Miyamoto, Yuki; Hara, Hideaki; Hiraki, Takahiro; Masuda, Takahiko; Sasao, Noboru; Uetake, Satoshi; Yoshimi, Akihiro; Yoshimura, Koji; Yoshimura, Motohiko

2018-01-01

We report the coherent excitation of the vibrational state of hydrogen molecules by two-photon absorption and the resultant third-harmonic generation (THG). Parahydrogen molecules cooled by liquid nitrogen are irradiated by mid-infrared nanosecond pulses at 4.8 μm with a nearly Fourier-transform-limited linewidth. The first excited vibrational state of parahydrogen is populated by two-photon absorption of the mid-infrared photons. Because of the narrow linewidth of the mid-infrared pulses, coherence between the ground and excited states is sufficient to induce higher-order processes. Near-infrared photons from the THG are observed at 1.6 μm. The dependence of the intensity of the near-infrared radiation on mid-infrared pulse energy, target pressure, and cell length is determined. We used a simple formula for THG with consideration of realistic experimental conditions to explain the observed results.

Multi-modal vibration amplitudes of taut inclined cables due to direct and/or parametric excitation

Science.gov (United States)

Macdonald, J. H. G.

2016-02-01

Cables are often prone to potentially damaging large amplitude vibrations. The dynamic excitation may be from external loading or motion of the cable ends, the latter including direct excitation, normally from components of end motion transverse to the cable, and parametric excitation induced by axial components of end motion causing dynamic tension variations. Geometric nonlinearity can be important, causing stiffening behaviour and nonlinear modal coupling. Previous analyses of the vibrations, often neglecting sag, have generally dealt with direct and parametric excitation separately or have reverted to numerical solutions of the responses. Here a nonlinear cable model is adopted, applicable to taut cables such as on cable-stayed bridges, that allows for cable inclination, small sag (such that the vibration modes are similar to those of a taut string), multiple modes in both planes and end motion and/or external forcing close to any natural frequency. Based on the method of scaling and averaging it is found that, for sinusoidal inputs and positive damping, non-zero steady state responses can only occur in the modes in each plane with natural frequencies close to the excitation frequency and those with natural frequencies close to half this frequency. Analytical solutions, in the form of non-dimensional polynomial equations, are derived for the steady state vibration amplitudes in up to three modes simultaneously: the directly excited mode, the corresponding nonlinearly coupled mode in the orthogonal plane and a parametrically excited mode with half the natural frequency. The stability of the solutions is also identified. The outputs of the equations are consistent with previous results, where available. Example results from the analytical solutions are presented for a typical inclined bridge cable subject to vertical excitation of the lower end, and they are validated by numerical integration of the equations of motion and against some previous experimental

Rate coefficients of exchange reactions accounting for vibrational excitation of reagents and products

Science.gov (United States)

Kustova, E. V.; Savelev, A. S.; Kunova, O. V.

2018-05-01

Theoretical models for the vibrational state-resolved Zeldovich reaction are assessed by comparison with the results of quasi-classical trajectory (QCT) calculations. An error in the model of Aliat is corrected; the model is generalized taking into account NO vibrational states. The proposed model is fairly simple and can be easily implemented to the software for non-equilibrium flow modeling. It provides a good agreement with the QCT rate coefficients in the whole range of temperatures and reagent/product vibrational states. The developed models are tested in simulations of vibrational and chemical relaxation of air mixture behind a shock wave. The importance of accounting for excitated NO vibrational states and accurate prediction of Zeldovich reactions rates is shown.

A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO

International Nuclear Information System (INIS)

Trevisan, Cynthia S.; Houfek, Karel; Zhang, Zhiyong; Orel, Ann E.; McCurdy, C. William; Rescigno, Thomas N.

2005-01-01

We present the results of an ab initio study of elastic scattering and vibrational excitation of NO by electron impact in the loW--energy (0-2 eV) region where the cross sections are dominated by resonance contributions. The 3Sigma-, 1Delta and 1Sigma+ NO- resonance lifetimes are taken from our earlier study [Phys. Rev. A 69, 062711 (2004)], but the resonance energies used here are obtained from new configuration-interaction studies. Here we employ a more elaborate nonlocal treatment of the nuclear dynamics, which is found to remedy the principal deficiencies of the local complex potential model we employed in our earlier study, and gives cross sections in better agreement with the most recent experiments. We also present cross sections for dissociative electron attachment to NO leading to groundstate products. The calculations show that, while the peak cross sections starting from NO in its ground vibrational state are very small, the cross sections are extremely sensitive to vibrational excitation of the target and should be readily observable for target NO molecules excited to v = 10 and above

Acoustic and Vibration Control for an Underwater Structure under Mechanical Excitation

Directory of Open Access Journals (Sweden)

Shi-Jian Zhu

2014-01-01

Full Text Available Acoustic and vibration control for an underwater structure under mechanical excitation has been investigated by using negative feedback control algorithm. The underwater structure is modeled with cylindrical shells, conical shells, and circular bulkheads, of which the motion equations are built with the variational approach, respectively. Acoustic property is analyzed by the Helmholtz integration formulation with boundary element method. Based on negative feedback control algorithm, a control loop with a coupling use of piezoelectric sensor and actuator is built, and accordingly some numerical examples are carried out on active control of structural vibration and acoustic response. Effects of geometrical and material parameters on acoustic and vibration properties are investigated and discussed.

Extended Lagrangian Excited State Molecular Dynamics.

Science.gov (United States)

Bjorgaard, J A; Sheppard, D; Tretiak, S; Niklasson, A M N

2018-02-13

An extended Lagrangian framework for excited state molecular dynamics (XL-ESMD) using time-dependent self-consistent field theory is proposed. The formulation is a generalization of the extended Lagrangian formulations for ground state Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008 100, 123004]. The theory is implemented, demonstrated, and evaluated using a time-dependent semiempirical model, though it should be generally applicable to ab initio theory. The simulations show enhanced energy stability and a significantly reduced computational cost associated with the iterative solutions of both the ground state and the electronically excited states. Relaxed convergence criteria can therefore be used both for the self-consistent ground state optimization and for the iterative subspace diagonalization of the random phase approximation matrix used to calculate the excited state transitions. The XL-ESMD approach is expected to enable numerically efficient excited state molecular dynamics for such methods as time-dependent Hartree-Fock (TD-HF), Configuration Interactions Singles (CIS), and time-dependent density functional theory (TD-DFT).

Origin of enhanced vibrational excitation in N2 by electron impact in the 15--35 eV region

International Nuclear Information System (INIS)

Dehmer, J.L.; Siegel, J.; Welch, J.; Dill, D.

1980-01-01

The authors calculate the integrated vibrational excitation cross section for e-N 2 scattering in the interval 0 --50 eV using the continuum multiple-scattering model with the Hara exchange approximation. Resonant enhancement is observed at 2.4 eV owing to the well-known π/sub g/ shape resonance. In addition, however, enhanced vibrational excitation is found centered at approx.26 eV, arising from a broad shape resonance in the sigma/sub u/ channel. The authors propose this one-electron feature as the main source of the enhanced vibrational excitation observed by Pavlovic et al. in the 15--35 eV region

Effects of phase and coupling between the vibrational modes on selective excitation in coherent anti-Stokes Raman scattering microscopy

International Nuclear Information System (INIS)

Patel, Vishesha; Malinovsky, Vladimir S.; Malinovskaya, Svetlana

2010-01-01

Coherent anti-Stokes Raman scattering (CARS) microscopy has been a major tool of investigation of biological structures as it contains the vibrational signature of molecules. A quantum control method based on chirped pulse adiabatic passage was recently proposed for selective excitation of a predetermined vibrational mode in CARS microscopy [Malinovskaya and Malinovsky, Opt. Lett. 32, 707 (2007)]. The method utilizes the chirp sign variation at the peak pulse amplitude and gives a robust adiabatic excitation of the desired vibrational mode. Using this method, we investigate the impact of coupling between vibrational modes in molecules on controllability of excitation of the CARS signal. We analyze two models of two coupled two-level systems (TLSs) having slightly different transitional frequencies. The first model, featuring degenerate ground states of the TLSs, gives robust adiabatic excitation and maximum coherence in the resonant TLS for positive value of the chirp. In the second model, implying nondegenerate ground states in the TLSs, a population distribution is observed in both TLSs, resulting in a lack of selectivity of excitation and low coherence. It is shown that the relative phase and coupling between the TLSs play an important role in optimizing coherence in the desired vibrational mode and suppressing unwanted transitions in CARS microscopy.

Femtosecond stimulated Raman spectroscopy as a tool to detect molecular vibrations in ground and excited electronic states

Energy Technology Data Exchange (ETDEWEB)

Gelin, Maxim F.; Domcke, Wolfgang [Department of Chemistry, Technische Universität München, D-85747 Garching (Germany); Rao, B. Jayachander [Departamento de Química and Centro de Química, Universidade de Coimbra, 3004-535 Coimbra (Portugal)

2016-05-14

We give a detailed theoretical analysis of the simplest variant of femtosecond stimulated Raman spectroscopy, where a picosecond Raman pump pulse and a femtosecond Raman probe pulse are applied resonantly to a chromophore in thermal equilibrium in the ground electronic state. We demonstrate that this technique is capable of the detection of dephasing-free Raman-like lines revealing vibrational modes not only in the electronic ground state but also in the excited electronic state of the chromophore. The analytical results obtained with simplifying assumptions for the shape of the laser pulses are substantiated by numerical simulations with realistic laser pulses, employing the equation-of-motion phase-matching approach.

The separation of vibrational coherence from ground- and excited-electronic states in P3HT film

KAUST Repository

Song, Yin; Hellmann, Christoph; Stingelin, Natalie; Scholes, Gregory D.

2015-01-01

© 2015 AIP Publishing LLC. Concurrence of the vibrational coherence and ultrafast electron transfer has been observed in polymer/fullerene blends. However, it is difficult to experimentally investigate the role that the excited-state vibrational

Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems.

Science.gov (United States)

Fujita, Takatoshi; Mochizuki, Yuji

2018-04-19

We developed the fragment-based method for calculating nonlocal excitations in large molecular systems. This method is based on the multilayer fragment molecular orbital method and the configuration interaction single (CIS) wave function using localized molecular orbitals. The excited-state wave function for the whole system is described as a superposition of configuration state functions (CSFs) for intrafragment excitations and for interfragment charge-transfer excitations. The formulation and calculations of singlet excited-state Hamiltonian matrix elements in the fragment CSFs are presented in detail. The efficient approximation schemes for calculating the matrix elements are also presented. The computational efficiency and the accuracy were evaluated using the molecular dimers and molecular aggregates. We confirmed that absolute errors of 50 meV (relative to the conventional calculations) are achievable for the molecular systems in their equilibrium geometries. The perturbative electron correlation correction to the CIS excitation energies is also demonstrated. The present theory can compute a large number of excited states in large molecular systems; in addition, it allows for the systematic derivation of a model exciton Hamiltonian. These features are useful for studying excited-state dynamics in condensed molecular systems based on the ab initio electronic structure theory.

Antibonding intermediate state in the theory of vibrational excitation of diatomic molecules by slow electrons

International Nuclear Information System (INIS)

Kazanskii, A.K.

1982-01-01

An exactly solvable model is constructed for the description of the processes that take place when a slow electron collides with a diatomic molecule (vibrational excitation, associative detachment, and dissociative attachment). As a particular model of the variant, the case of an antibonding (virtual) state of an intermediate state is considered, and a term of this state is parametrized in a very simple manner. The vibrational excitation and dissociative attachment are calculated for a system corresponding to the HCl molecule. The results are in good qualitative agreement with experiment

Self-excited multi-scale skin vibrations probed by optical tracking micro-motions of tracers on arms

Science.gov (United States)

Chen, Wei-Chia; Chen, Hsiang-Ying; Chen, Yu-Sheng; Tian, Yong; I, Lin

2017-07-01

The self-excited multi-scale mechanical vibrations, their sources and their mutual coupling of different regions on the forearms of supine subjects, are experimentally investigated, using a simple noncontact method, optical video microscopy, which provides 1 μm and 25 ms spatiotemporal resolutions. It is found that, in proximal regions far from the radial artery, the vibrations are the global vibrations of the entire forearm excited by remote sources, propagating through the trunk and the limb. The spectrum is mainly composed of peaks of very low frequency motion (down to 0.05 Hz), low frequency respiration modes, and heartbeat induced modes (about 1 Hz and its harmonics), standing out of the spectrum floor exhibiting power law decay. The nonlinear mode-mode coupling leads to the cascaded modulations of higher frequency modes by lower frequency modes. The nearly identical waveforms without detectable phase delays for a pair of signals along or transverse to the meridian of regions far away from the artery rule out the detectable contribution from the propagation of Qi, some kind of collective excitation which more efficiently propagates along meridians, according to the Chinese medicine theory. Around the radial artery, in addition to the global vibration, the local vibration spectrum shows very slow breathing type vibration around 0.05 Hz, and the artery pulsation induced fundamental and higher harmonics with descending intensities up to the fifth harmonics, standing out of a flat spectrum floor. All the artery pulsation modes are also modulated by respiration and the very slow vibration.

Control Application of Piezoelectric Materials to Aeroelastic Self-Excited Vibrations

Directory of Open Access Journals (Sweden)

Mohammad Amin Rashidifar

2014-01-01

Full Text Available A method for application of piezoelectric materials to aeroelasticity of turbomachinery blades is presented. The governing differential equations of an overhung beam are established. The induced voltage in attached piezoelectric sensors due to the strain of the beam is calculated. In aeroelastic self-excited vibrations, the aerodynamic generalized force of a specified mode can be described as a linear function of the generalized coordinate and its derivatives. This simplifies the closed loop system designed for vibration control of the corresponding structure. On the other hand, there is an industrial interest in measurement of displacement, velocity, acceleration, or a contribution of them for machinery condition monitoring. Considering this criterion in quadratic optimal control systems, a special style of performance index is configured. Utilizing the current relations in an aeroelastic case with proper attachment of piezoelectric elements can provide higher margin of instability and lead to lower vibration magnitude.

Use of VUK-170 elastic vibration exciter to free instrument from landslide and adhesion

Energy Technology Data Exchange (ETDEWEB)

Akopov, E A; Dublenich, Y V; Leskovskii, G A

1981-01-01

The mechanical institute of Moscow State Univ. and VNIIBT have developed a mechanical long stroke drilling jar named VUK-170M elastic vibration exciter. It is able to function in two modes: percussion and wave-impulse. Tests have established that the VUK-1/0 elastic vibration exciter is an effective means for eliminating tool sticking, such as drill bit wedging, use in permeable deposits, or rockburst in the annulary space after walls of well collapse. In the latter case a number of measures should be undertaken: use of the device in a wave-impulse or percussion mode; oil slug; turn the drilling string by section.

Chemical reactions of water molecules on Ru(0001) induced by selective excitation of vibrational modes

Energy Technology Data Exchange (ETDEWEB)

Mugarza, Aitor; Shimizu, Tomoko K.; Ogletree, D. Frank; Salmeron, Miquel

2009-05-07

Tunneling electrons in a scanning tunneling microscope were used to excite specific vibrational quantum states of adsorbed water and hydroxyl molecules on a Ru(0 0 0 1) surface. The excited molecules relaxed by transfer of energy to lower energy modes, resulting in diffusion, dissociation, desorption, and surface-tip transfer processes. Diffusion of H{sub 2}O molecules could be induced by excitation of the O-H stretch vibration mode at 445 meV. Isolated molecules required excitation of one single quantum while molecules bonded to a C atom required at least two quanta. Dissociation of single H{sub 2}O molecules into H and OH required electron energies of 1 eV or higher while dissociation of OH required at least 2 eV electrons. In contrast, water molecules forming part of a cluster could be dissociated with electron energies of 0.5 eV.

Electron energy distribution functions and thermalization times in methane and in argon--methane mixtures: An effect of vibrational excitation processes

International Nuclear Information System (INIS)

Krajcar-Bronic, I.; Kimura, M.

1995-01-01

Electron thermalization in methane and argon--methane mixtures is studied by using the Boltzmann equation. The presence of low-lying vibrational excited states in methane significantly changes electron energy distribution functions and relaxation times. We found that (i) the mean electron energy just below the first vibrational excited state is reached faster by 1000 times when the vibrational states are taken into account, and (ii) electron energy distribution functions have distinct peaks at energy intervals equal to the vibrational threshold energies. Both these effects are due to large vibrational stopping cross section. The thermalization time in mixtures of argon--methane (without vibrational states) smoothly changes as the mixture composition varies, and no significant difference in the electron energy distribution function is observed. When the vibrational excited states are taken into account, thermalization is almost completely defined by CH 4 , even at very low fractional concentrations of CH 4 . The sensitivity of the electron energy distribution functions on the momentum transfer cross sections used in calculation on the thermalization is discussed. copyright 1995 American Institute of Physics

Spectroscopic probes of vibrationally excited molecules at chemically significant energies

Energy Technology Data Exchange (ETDEWEB)

Rizzo, T.R. [Univ. of Rochester, NY (United States)

1993-12-01

This project involves the application of multiple-resonance spectroscopic techniques for investigating energy transfer and dissociation dynamics of highly vibrationally excited molecules. Two major goals of this work are: (1) to provide information on potential energy surfaces of combustion related molecules at chemically significant energies, and (2) to test theoretical modes of unimolecular dissociation rates critically via quantum-state resolved measurements.

Vibrational excitation and dissociative recombination of the LiH+ ion

Czech Academy of Sciences Publication Activity Database

Čurík, Roman; Greene, C. H.

2007-01-01

Roč. 105, 11-12 (2007), s. 1565-1574 ISSN 0026-8976 R&D Projects: GA AV ČR IAA100400501; GA AV ČR 1ET400400413 Institutional research plan: CEZ:AV0Z40400503 Keywords : dissociative recombination * vibrational excitation * lithium hydride * quantum defect the ory Subject RIV: CF - Physical ; The oretical Chemistry Impact factor: 1.568, year: 2007

Excitation dynamics and relaxation in a molecular heterodimer

International Nuclear Information System (INIS)

Balevičius, V.; Gelzinis, A.; Abramavicius, D.; Mančal, T.; Valkunas, L.

2012-01-01

Highlights: ► Dynamics of excitation within a heterogenous molecular dimer. ► Excited states can be swapped due to different reorganization energies of monomers. ► Conventional excitonic basis becomes renormalized due to interaction with the bath. ► Relaxation is independent of mutual positioning of monomeric excited states. -- Abstract: The exciton dynamics in a molecular heterodimer is studied as a function of differences in excitation and reorganization energies, asymmetry in transition dipole moments and excited state lifetimes. The heterodimer is composed of two molecules modeled as two-level systems coupled by the resonance interaction. The system-bath coupling is taken into account as a modulating factor of the molecular excitation energy gap, while the relaxation to the ground state is treated phenomenologically. Comparison of the description of the excitation dynamics modeled using either the Redfield equations (secular and full forms) or the Hierarchical quantum master equation (HQME) is demonstrated and discussed. Possible role of the dimer as an excitation quenching center in photosynthesis self-regulation is discussed. It is concluded that the system-bath interaction rather than the excitonic effect determines the excitation quenching ability of such a dimer.

Mixed quantum-classical simulations of the vibrational relaxation of photolyzed carbon monoxide in a hemoprotein

Energy Technology Data Exchange (ETDEWEB)

Schubert, Alexander, E-mail: schubert@irsamc.ups-tlse.fr; Meier, Christoph [Laboratoire Collisions Agrégats et Réactivité, IRSAMC, UMR CNRS 5589, Université Paul Sabatier, 31062 Toulouse (France); Falvo, Cyril [Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay, 91405 Orsay (France)

2016-08-07

We present mixed quantum-classical simulations on relaxation and dephasing of vibrationally excited carbon monoxide within a protein environment. The methodology is based on a vibrational surface hopping approach treating the vibrational states of CO quantum mechanically, while all remaining degrees of freedom are described by means of classical molecular dynamics. The CO vibrational states form the “surfaces” for the classical trajectories of protein and solvent atoms. In return, environmentally induced non-adiabatic couplings between these states cause transitions describing the vibrational relaxation from first principles. The molecular dynamics simulation yields a detailed atomistic picture of the energy relaxation pathways, taking the molecular structure and dynamics of the protein and its solvent fully into account. Using the ultrafast photolysis of CO in the hemoprotein FixL as an example, we study the relaxation of vibrationally excited CO and evaluate the role of each of the FixL residues forming the heme pocket.

Vibrational frame transformation for electron-molecule scattering

International Nuclear Information System (INIS)

Greene, C.H.; Jungen, C.

1985-01-01

The frame-transformation theory of electron interaction with a vibrating diatomic core is extended to allow for energy dependence of its parameters. The Born-Oppenheimer separation of electron and nuclear motion is preserved when the electron penetrates the molecular core. The extended theory reproduces the boomerang-model treatment of vibrational excitation in resonant e-N 2 collisions

Excited-state molecular photoionization dynamics

International Nuclear Information System (INIS)

Pratt, S.T.

1995-01-01

This review presents a survey of work using resonance-enhanced multiphoton ionization and double-resonance techniques to study excited-state photoionization dynamics in molecules. These techniques routinely provide detail and precision that are difficult to achieve in single-photon ionization from the ground state. The review not only emphasizes new aspects of photoionization revealed in the excited-state experiments but also shows how the excited-state techniques can provide textbook illustrations of some fundamental mechanisms in molecular photoionization dynamics. Most of the examples are confined to diatomic molecules. (author)

Molecular-alignment dependence in the transfer excitation of H2

International Nuclear Information System (INIS)

Wang, Y.D.; McGuire, J.H.; Weaver, O.L.; Corchs, S.E.; Rivarola, R.D.

1993-01-01

Molecular-alignment effects in the transfer excitation of H 2 by high-velocity heavy ions are studied using a two-step mechanism with amplitudes evaluated from first-order perturbation theory. Two-electron transfer excitation is treated as a result of two independent collision processes (excitation and electron transfer). Cross sections for each one-electron subprocess as well as the combined two-electron process are calculated as functions of the molecular-alignment angle. Within the independent-electron approximation, the dynamic roles of electron excitation and transfer in conjunction with molecular alignment are explored. While both excitation and transfer cross sections may strongly depend on molecular alignment, it is electron transfer that is largely responsible for the molecular-alignment dependence in the transfer excitation process. Interpretation of some experimental observations based on this model will also be discussed

Vibration-rotational overtones absorption of solid hydrogens using optoacoustic spectroscopy technique

International Nuclear Information System (INIS)

Vieira, M.M.F.

1985-01-01

Vibrational-rotational overtones absorption solid hydrogens (H 2 , D 2 , HD) is studied using pulsed laser piezoeletric transducer (PULPIT) optoacoustic spectroscopy is studied. A general downward shift in energy from isolated molecular energies is observed. Studying normal-hydrogen it was observed that the phonon excitations associated with double-molecular transitions are predominantly transverse-optical phonons, whereas the excitations associated with single-molecular transitions are predominantly longitudinal - optical phonons. Multiplet structures were observed for certain double transitions in parahydrogen and orthodeuterium. The HD spectrum, besides presenting the sharp zero-phonon lines and the associated phonon side bands, like H 2 and D 2 , showed also two different features. This observation was common to all the transitions involving pure rotational excitation in H 2 and D 2 , which showed broad linewidths. This, together with some other facts (fluorescence lifetime *approx*10 5 sec; weak internal vibration and lattice coupling), led to the proposition of a mechanism for the fast nonradiative relaxation in solid hydrogens, implied from some observed experimental evidences. This relaxation, due to strong coupling, would happen in two steps: the internal vibration modes would relax to the rotational modes of the molecules, and then this rotational modes would relax to the lattice vibration modes. (Author) [pt

Imaging quantum vibrations on an ultrashort timescale: the deuterium molecular ion

International Nuclear Information System (INIS)

McKenna, J; Calvert, C R; Bryan, W A; English, E M L; Wood, J; Murphy, D S; Turcu, I C E; Smith, J M; Ertel, K G; Chekhlov, O; Divall, E J; McCann, J F; Newell, W R; Williams, I D

2007-01-01

The vibrational wavepacket revival of a basic quantum system is demonstrated experimentally. Using few-cycle laser pulse technology, pump and probe imaging of the vibrational motion of D + 2 molecules is conducted, and together with a quantum-mechanical simulation of the excited wavepacket motion, the vibrational revival phenomenon has been characterised. The simulation shows good correlation with the temporal motion and structural features obtained from the data, relaying fundamental information on this diatomic system

An evaluation method of critical velocity for self-excited vibration of cross-shaped tube bundle in cross flow

International Nuclear Information System (INIS)

Inada, Fumio; Nishihara, Takashi; Yasuo, Akira; Morita, Ryo

2002-01-01

The applicability of the cross-shaped tube bundle as a lower plenum component of pressure vessel is examined to develop a next generation LWR in Japanese electric utilities. The flow-induced vibration characteristics are not understood well. Methods to evaluate turbulence induced vibration and vortex induced vibration were proposed by CRIEPI. In this study, vibration response is obtained experimentally to propose a method to evaluate self-excited vibration of cross-shaped tube bundle. The self-excited vibration was found to be generated when nondimensional flow velocity was above a critical value. The nondimensional critical velocity of normal configuration is 15% smaller than that of staggered configuration, which means that the nondimensional critical velocity of normal configuration can give conservative evaluation. The result of Reynolds number Re=6.2 x 10 4 agrees well with that of Re=6.8 x 10 5 , in which region, the effect of Reynolds number on the critical velocity is small. (author)

Vibrational-rotational excitation: chemical reactions of vibrationally excited molecules

International Nuclear Information System (INIS)

Moore, C.B.; Smith, I.W.M.

1979-03-01

This review considers a limited number of systems, particularly gas-phase processes. Excited states and their preparation, direct bimolecular reactions, reactions of highly excited molecules, and reactions in condensed phases are discussed. Laser-induced isotope separation applications are mentioned briefly. 109 references

ALMA DETECTION OF THE VIBRATIONALLY EXCITED HCN J = 4-3 EMISSION LINE IN THE AGN-HOSTING LUMINOUS INFRARED GALAXY IRAS 20551–4250

Energy Technology Data Exchange (ETDEWEB)

Imanishi, Masatoshi [Subaru Telescope, 650 North A' ohoku Place, Hilo, Hawaii, 96720 (United States); Nakanishi, Kouichiro, E-mail: masa.imanishi@nao.ac.jp [Joint ALMA Observatory, Alonso de Córdova 3107, Vitacura 763-0355, Santiago de Chile (Chile)

2013-10-01

We present results from our ALMA Cycle 0 observations, at the frequencies around the HCN, HCO{sup +}, and HNC J = 4-3 transition lines, of the luminous infrared galaxy IRAS 20551–4250 at z = 0.043, which is known to host an energetically important obscured active galactic nucleus (AGN). In addition to the targeted HCN, HCO{sup +}, and HNC J = 4-3 emission lines, two additional strong emission lines are seen, which we attribute to H{sub 2}S and CH{sub 3}CN(+CCH). The HCN-to-HCO{sup +} J = 4-3 flux ratio (∼0.7) is higher than in the other starburst-dominated galaxy (∼0.2) observed in our ALMA Cycle 0 program. We tentatively (∼5σ) detected the vibrationally excited (v {sub 2} = 1) HCN J = 4-3 (l = 1f) emission line, which is important for testing an infrared radiative pumping scenario for HCN. This is the second detection of this molecular transition in external galaxies. The most likely reason for this detection is not only the high flux of this emission line, but also the small molecular line widths observed in this galaxy, suggesting that vibrational excitation of HCN may be relatively common in AGN-hosting galaxies.

Mean excitation energies for molecular ions

DEFF Research Database (Denmark)

Jensen, Phillip W.K.; Sauer, Stephan P.A.; Oddershede, Jens

2017-01-01

The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase...

Electron-impact excitation and recombination of molecular cations in edge fusion plasma: application to H2+and BeD+

Science.gov (United States)

Pop, Nicolina; Iacob, Felix; Mezei, Zsolt; Motapon, Ousmanou; Niyonzima, Sebastien; Schneider, Ioan

2017-10-01

Dissociative recombination, ro-vibrational excitation and dissociative excitation of molecular cations with electrons are major elementary process in the kinetics and in the energy balance of astrophysically-relevant ionized media (supernovae, interstellar molecular clouds, planetary ionospheres, early Universe), in edge fusion and in many other cold media of technological interest. For the fusion plasma edge, extensive cross sections and rate coefficients have been produced for reactions induced on HD+, H2+ and BeD+ using the Multichannel Quantum Defect Theory (MQDT). Our calculations resulted in good agreement with the CRYRING (Stockholm) and TSR (Heidelberg) magnetic storage ring results, and our approach is permanently improved in order to face the new generation of electrostatic storage rings, as CSR (Heidelberg) and DESIREE (Stockholm). Member of APS Reciprocal Society: European Physics Society.

Behavior of ro-vibrationally excited H2 molecules and H atoms in a plasma expansion

International Nuclear Information System (INIS)

Vankan, P.; Schram, D.C.; Engeln, R.

2005-01-01

The behavior in a supersonic plasma expansion of H atom and H2 molecules, both ground-state and ro-vibrationally excited, is studied using various laser spectroscopic techniques. The ground-state H2 molecules expand like a normal gas. The behavior of H atoms and H 2 rv molecules, on the other hand, is considerably influenced, and to some extend even determined, by their reactivity. The H atoms diffuse out of the expansion due to surface association at the walls of the vacuum vessel. Moreover, by reducing the surface area of the nozzle by a factor of two, the amount of H atoms leaving the source is increased by one order of magnitude, due to a decreased surface association of H atoms in the nozzle. The evolution of the ro-vibrational distributions along the expansion axis shows the relaxation of the molecular hydrogen from the high temperature in the up-stream region to the low ambient temperature in the down-stream region. Whereas the vibrational distribution resembles a Boltzmann distribution, the rotational distribution is a non-equilibrium one, in which the high rotational levels (J > 7) are much more populated than what is expected from the low rotational levels (J <5). We observed overpopulations of up to seven orders of magnitude. The production of the high rotational levels is very probably connected to the surface association in the nozzle

Study on antilock brake system with elastic membrane vibration generated by controlled solenoid excitation

International Nuclear Information System (INIS)

Wibowo,; Zakaria,; Lambang, Lullus; Triyono,; Muhayat, Nurul

2016-01-01

The most effective chassis control system for improving vehicle safety during severe braking is anti-lock braking system (ABS). Antilock effect can be gained by vibrate the pad brake at 7 to 20 cycle per second. The aim of this study is to design a new method of antilock braking system with membrane elastic vibrated by solenoid. The influence of the pressure fluctuations of brake fluid is investigated. Vibration data is collected using a small portable accelerometer-slam stick. The experiment results that the vibration of brake pad caused by controlled solenoid excitation at 10 Hz is obtained by our new method. The result of measurements can be altered by varying brake fluid pressure.

Study on antilock brake system with elastic membrane vibration generated by controlled solenoid excitation

Energy Technology Data Exchange (ETDEWEB)

Wibowo,, E-mail: wibowo-uns@yahoo.com; Zakaria,, E-mail: zakaaria27@gmail.com; Lambang, Lullus, E-mail: lulus-l@yahoo.com; Triyono,, E-mail: tyon-bila@yahoo.co.id; Muhayat, Nurul, E-mail: nurulmuhayat@ymail.com [Mechanical Engineering Department, Sebelas Maret University, Surakarta 57128 (Indonesia)

2016-03-29

The most effective chassis control system for improving vehicle safety during severe braking is anti-lock braking system (ABS). Antilock effect can be gained by vibrate the pad brake at 7 to 20 cycle per second. The aim of this study is to design a new method of antilock braking system with membrane elastic vibrated by solenoid. The influence of the pressure fluctuations of brake fluid is investigated. Vibration data is collected using a small portable accelerometer-slam stick. The experiment results that the vibration of brake pad caused by controlled solenoid excitation at 10 Hz is obtained by our new method. The result of measurements can be altered by varying brake fluid pressure.

Dissipation enhanced vibrational sensing in an olfactory molecular switch

International Nuclear Information System (INIS)

Chęcińska, Agata; Heaney, Libby; Pollock, Felix A.; Nazir, Ahsan

2015-01-01

Motivated by a proposed olfactory mechanism based on a vibrationally activated molecular switch, we study electron transport within a donor-acceptor pair that is coupled to a vibrational mode and embedded in a surrounding environment. We derive a polaron master equation with which we study the dynamics of both the electronic and vibrational degrees of freedom beyond previously employed semiclassical (Marcus-Jortner) rate analyses. We show (i) that in the absence of explicit dissipation of the vibrational mode, the semiclassical approach is generally unable to capture the dynamics predicted by our master equation due to both its assumption of one-way (exponential) electron transfer from donor to acceptor and its neglect of the spectral details of the environment; (ii) that by additionally allowing strong dissipation to act on the odorant vibrational mode, we can recover exponential electron transfer, though typically at a rate that differs from that given by the Marcus-Jortner expression; (iii) that the ability of the molecular switch to discriminate between the presence and absence of the odorant, and its sensitivity to the odorant vibrational frequency, is enhanced significantly in this strong dissipation regime, when compared to the case without mode dissipation; and (iv) that details of the environment absent from previous Marcus-Jortner analyses can also dramatically alter the sensitivity of the molecular switch, in particular, allowing its frequency resolution to be improved. Our results thus demonstrate the constructive role dissipation can play in facilitating sensitive and selective operation in molecular switch devices, as well as the inadequacy of semiclassical rate equations in analysing such behaviour over a wide range of parameters

Piezoelectric Shunt Vibration Damping of F-15 Panel under High Acoustic Excitation

Science.gov (United States)

Wu, Shu-Yau; Turner, Travis L.; Rizzi, Stephen A.

2000-01-01

At last year's SPIE symposium, we reported results of an experiment on structural vibration damping of an F-15 underbelly panel using piezoelectric shunting with five bonded PZT transducers. The panel vibration was induced with an acoustic speaker at an overall sound pressure level (OASPL) of about 90 dB. Amplitude reductions of 13.45 and 10.72 dB were achieved for the first and second modes, respectively, using single- and multiple-mode shunting. It is the purpose of this investigation to extend the passive piezoelectric shunt-damping technique to control structural vibration induced at higher acoustic excitation levels, and to examine the controllability and survivability of the bonded PZT transducers at these high levels. The shunting experiment was performed with the Thermal Acoustic Fatigue Apparatus (TAFA) at the NASA Langley Research Center using the same F-15 underbelly panel. The TAFA is a progressive wave tube facility. The panel was mounted in one wall of the TAFA test section using a specially designed mounting fixture such that the panel was subjected to grazing-incidence acoustic excitation. Five PZT transducers were used with two shunt circuits designed to control the first and second modes of the structure between 200 and 400 Hz. We first determined the values of the shunt inductance and resistance at an OASPL of 130 dB. These values were maintained while we gradually increased the OASPL from 130 to 154 dB in 6-dB steps. During each increment, the frequency response function between accelerometers on the panel and the acoustic excitation measured by microphones, before and after shunting, were recorded. Good response reduction was observed up to the 148dB level. The experiment was stopped at 154 dB due to wire breakage from vibration at a transducer wire joint. The PZT transducers, however, were still bonded well on the panel and survived at this high dB level. We also observed shifting of the frequency peaks toward lower frequency when the OASPL

Excitation transfer pathways in excitonic aggregates revealed by the stochastic Schrödinger equation

Energy Technology Data Exchange (ETDEWEB)

Abramavicius, Vytautas, E-mail: vytautas.ab@gmail.com; Abramavicius, Darius, E-mail: darius.abramavicius@ff.vu.lt [Faculty of Physics, Department of Theoretical Physics, Vilnius University, Saulėtekio 9, LT-10222 Vilnius (Lithuania)

2014-02-14

We derive the stochastic Schrödinger equation for the system wave vector and use it to describe the excitation energy transfer dynamics in molecular aggregates. We suggest a quantum-measurement based method of estimating the excitation transfer time. Adequacy of the proposed approach is demonstrated by performing calculations on a model system. The theory is then applied to study the excitation transfer dynamics in a photosynthetic pigment-protein Fenna-Matthews-Olson (FMO) aggregate using both the Debye spectral density and the spectral density obtained from earlier molecular dynamics simulations containing strong vibrational high-frequency modes. The obtained results show that the excitation transfer times in the FMO system are affected by the presence of the vibrational modes; however, the transfer pathways remain the same.

Can Internal Conversion BE Controlled by Mode-Specific Vibrational Excitation in Polyatomic Molecules

Science.gov (United States)

Portnov, Alexander; Epshtein, Michael; Bar, Ilana

2017-06-01

Nonadiabatic processes, dominated by dynamic passage of reactive fluxes through conical intersections (CIs) are considered to be appealing means for manipulating reaction paths. One approach that is considered to be effective in controlling the course of dissociation processes is the selective excitation of vibrational modes containing a considerable component of motion. Here, we have chosen to study the predissociation of the model test molecule, methylamine and its deuterated isotopologues, excited to well-characterized quantum states on the first excited electronic state, S_{1}, by following the N-H(D) bond fission dynamics through sensitive H(D) photofragment probing. The branching ratios between slow and fast H(D) photofragments, the internal energies of their counter radical photofragments and the anisotropy parameters for fast H photofragments, confirm correlated anomalies for predissociation initiated from specific rovibronic states, reflecting the existence of a dynamic resonance in each molecule. This resonance strongly depends on the energy of the initially excited rovibronic states, the evolving vibrational mode on the repulsive S_{1} part during N-H(D) bond elongation, and the manipulated passage through the CI that leads to radicals excited with C-N-H(D) bending and preferential perpendicular bond breaking, relative to the photolyzing laser polarization, in molecules containing the NH_{2} group. The indicated resonance plays an important role in the bifurcation dynamics at the CI and can be foreseen to exist in other photoinitiated processes and to control their outcome.

Deviations from the Boltzmann distribution in vibrationally excited gas flows

International Nuclear Information System (INIS)

Offenhaeuser, F.; Frohn, A.

1986-01-01

A new model for the exchange of vibrational energy in one-dimensional flows of CO 2 -H 2 O-N 2 -O 2 -He gas mixtures is presented. In contrast to previous models, the assumption of local Boltzmann distributions for the vibrational degrees of freedom is not required. This generalization was achieved by the assumption that the molecules are harmonic oscillators with one or more degrees of freedom represented by finite numbers of energy levels. The population densities of these energy levels are coupled by a set of rate equations. It is shown that in some cases of molecular gas flow the Boltzmann distribution for the vibrational degrees of freedom may be disturbed. 12 references

Comparative analysis of the vibrational structure of the absorption spectra of acrolein in the excited ( S 1) electronic state

Science.gov (United States)

Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.

2012-04-01

The assignments of absorption bands of the vibrational structure of the UV spectrum are compared with the assignments of bands obtained by the CRDS method in a supersonic jet from the time of laser radiation damping for the trans isomer of acrolein in the excited ( S 1) electronic state. The ν00 trans = 25861 cm-1 values and fundamental frequencies, including torsional vibration frequency, obtained by the two methods were found to coincide in the excited electronic state ( S 1) for this isomer. The assignments of several absorption bands of the vibrational structure of the spectrum obtained by the CRDS method were changed. Changes in the assignment of (0-v') transition bands of the torsional vibration of the trans isomer in the Deslandres table from the ν00 trans trans origin allowed the table to be extended to high quantum numbers v'. The torsional vibration frequencies up to v' = 5 were found to be close to the frequencies found by analyzing the vibrational structure of the UV spectrum and calculated quantum-mechanically. The coincidence of the barrier to internal rotation (the cis-trans transition) in the one-dimensional model with that calculated quantum-mechanically using the two-dimensional model corresponds to a planar structure of the acrolein molecule in the excited ( S 1) electronic state.

Synchronisation and general dynamic symmetry of a vibrating system with two exciters rotating in opposite directions

International Nuclear Information System (INIS)

Chun-Yu, Zhao; Yi-Min, Zhang; Bang-Chun, Wen

2010-01-01

We derive the non-dimensional coupling equation of two exciters, including inertia coupling, stiffness coupling and load coupling. The concept of general dynamic symmetry is proposed to physically explain the synchronisation of the two exciters, which stems from the load coupling that produces the torque of general dynamic symmetry to force the phase difference between the two exciters close to the angle of general dynamic symmetry. The condition of implementing synchronisation is that the torque of general dynamic symmetry is greater than the asymmetric torque of the two motors. A general Lyapunov function is constructed to derive the stability condition of synchronisation that the non-dimensional inertia coupling matrix is positive definite and all its elements are positive. Numeric results show that the structure of the vibrating system can guarantee the stability of synchronisation of the two exciters, and that the greater the distances between the installation positions of the two exciters and the mass centre of the vibrating system are, the stronger the ability of general dynamic symmetry is

Molecular Geometry And Vibrational Spectra of 2'-chloroacetanilide

International Nuclear Information System (INIS)

Gokce, H.

2008-01-01

The molecular structure, vibrational frequencies and the corresponding vibrational assingments of 2'-chloroacetanilide in the ground state have been calculated by using Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set. The obtained vibrational frequencies and optimized geometric parameters (bond lenghts and angles) are in very good agreement with the experimental data. The comparison of the observed and calculated vibrational frequencies assignments of 2'-chloroacetanilide exhibit that the scaled DFT/B3LYP method is superior to be scaled HF method. Furthermore the calculated Infrared and Raman intensities are also reported

Production of a Beam of Highly Vibrationally Excited CO Using Perturbations

Science.gov (United States)

Bartels, N.; Schäfer, T.; Hühnert, J.; Wodtke, A. M.; Field, R. W.

2012-06-01

For many experimentalists (especially those, who are not spectroscopists), molecular pertubations are a curse, as they make assignments and analysis of spectral data more difficult. Nevertheless, they can also be a boon! In this talk we will show how a molecular beam of CO in high vibrational states (v=17,18) can be prepared by an optical pumping scheme that we call PUMP-PUMP-PERTURB and DUMP (P^3D). P^3D exploits the loaning, via spin-orbit perturbations, of the large oscillator strength of the 4th positive system, A ^1 π ← X ^1 Σ ^+, to the triplet manifold. This allows some nominally spin-forbidden transitions to be exploited in multistep optical pumping schemes. The ability to {state-selectively} prepare CO in high vibrational states opens up new opportunities for molecular beam scattering experiments.

Active and passive vibration isolation in piezoelectric phononic rods with external voltage excitation

Directory of Open Access Journals (Sweden)

Qicheng Zhang

2017-05-01

Full Text Available Active piezoelectric materials are applied to one-dimensional phononic crystals, for the control of longitudinal vibration propagation both in active and passive modes. Based on the electromechanical coupling between the acoustical vibration and electric field, the electromechanical equivalent method is taken to theoretically predict the transmission spectrum of the longitudinal vibration. It is shown that the phononic rod can suppress the vibration efficiently at the frequencies of interest, by actively optimizing the motions of piezoelectric elements. In an illustrated phononic rod of 11.2cm long, active tunable isolations of more than 20dB at low frequencies (500Hz-14kHz are generated by controlling the excitation voltages of piezoelectric elements. Meanwhile, passive fixed isolation at high frequencies (14k-63kHz are presented by its periodicity characteristics. Finite element simulations and vibration experiments on the rod demonstrate the effectiveness of the approach in terms of its vibration isolation capabilities and tunable characteristics. This phononic rod can be manufactured easily and provides numerous potential applications in designing isolation mounts and platforms.

Piezoelectric Wind Energy Harvesting from Self-Excited Vibration of Square Cylinder

Directory of Open Access Journals (Sweden)

Junlei Wang

2016-01-01

Full Text Available Self-excited vibration of a square cylinder has been considered as an effective way in harvesting piezoelectric wind energy. In present work, both of the vortex-induced vibration and unstable galloping phenomenon process are investigated in a reduced velocity (Ur=U/ωn·D range of 4≤Ur≤20 with load resistance ranging in 100 Ω≤R≤1 MΩ. The vortex-induced vibration covers presynchronization, synchronization, and postsynchronization branches. An aeroelectromechanical model is given to describe the coupling of the dynamic equation of the fluid-structure interaction and the equation of Gauss law. The effects of load resistance are investigated in both the open-circuit and close-circuit system by a linear analysis, which covers the parameters of the transverse displacement, aerodynamic force, output voltage, and harvested power utilized to measure the efficiency of the system. The highest level of the transverse displacement and the maximum value of harvested power of synchronization branch during the vortex-induced vibration and galloping are obtained. The results show that the large-amplitude galloping at high wind speeds can generate energy. Additionally, energy can be harvested by utilization of the lock-in phenomenon of vortex-induced vibration under low wind speed.

Symmetry characterization of electrons and lattice excitations

Directory of Open Access Journals (Sweden)

Schober H.

2012-03-01

Full Text Available Symmetry concerns all aspects of a physical system from the electronic orbitals to structural and magnetic excitations. In this article we will try to elaborate the fundamental connection between symmetry and excitations. As excitations are manyfold in physical systems it is impossible to treat them exhaustively. We thus concentrate on the two topics of Bloch electrons and phonons. These two examples are complementary in the sense that Bloch electrons describe single particles in an external periodic potential while phonons exemplify a decoupled system of interacting particles. The way we develop the argument gives as by-product a short account of molecular orbitals and molecular vibrations.

Vibration control in smart coupled beams subjected to pulse excitations

Science.gov (United States)

Pisarski, Dominik; Bajer, Czesław I.; Dyniewicz, Bartłomiej; Bajkowski, Jacek M.

2016-10-01

In this paper, a control method to stabilize the vibration of adjacent structures is presented. The control is realized by changes of the stiffness parameters of the structure's couplers. A pulse excitation applied to the coupled adjacent beams is imposed as the kinematic excitation. For such a representation, the designed control law provides the best rate of energy dissipation. By means of a stability analysis, the performance in different structural settings is studied. The efficiency of the proposed strategy is examined via numerical simulations. In terms of the assumed energy metric, the controlled structure outperforms its passively damped equivalent by over 50 percent. The functionality of the proposed control strategy should attract the attention of practising engineers who seek solutions to upgrade existing damping systems.

Cross sections for the vibrational excitation of the H2 X 1Σ+g(v) levels generated by electron collisional excitation of the higher singlet states

International Nuclear Information System (INIS)

Hiskes, J.R.

1991-01-01

The excitation cross sections, σ(v,v double-prime), for an H 2 molecule initially in any one of the 15 vibrational levels, v belonging to the ground electronic state and excited to a final vibrational level, v double-prime are evaluated for direct excitations via all members of the excited electronic singlet spectrum. Account is taken of predissociation, autoionization, and radiative decay of the excited electronic spectrum that leads to a final population distribution for the ground electronic state, X 1 Σ + g (v double-prime). For v=0, account is taken explicitly of transitions via the B, C, B', and D electronic states in evaluating the cross sections. The additional contribution of excitations via all Rydberg states lying above the D state enhances these cross sections by approximately 10%. For v>0, cross sections are evaluated taking explicit account of transitions through the B and C states; higher singlet excitations enhance these values by 25%. The choice of the reference total cross sections remains a subjective one, causing the values calculated here to have a possible uncertainty of +20% -30% . For excitations occurring within a hydrogen discharge, collisional excitation-ionization events among the intermediate singlet states will effectively quench the v, v double-prime excitation process for discharge densities in excess of the range 10 15 --10 16 electrons/cm -3

Electronic Rydberg wavepacket effects on molecular vibration

International Nuclear Information System (INIS)

Hughes, I.G.; Meacher, D.R.

1994-01-01

Electronic wavepacket states of molecular hydrogen are considered which represent the situation of a spectator electron orbiting a molecular core. A quantum defect theory approach is used to determine the energy level structure, wavefunctions and molecular potentials, which is valid in regions where the quantum defects approach zero. In such a region the orbital motion of the wavepacket leads to a periodic variation in the molecular vibration frequency of the order of 100 cm -1 . Possible detection schemes are discussed. (author)

Characteristics in Molecular Vibrational Frequency Patterns between Agonists and Antagonists of Histamine Receptors

Directory of Open Access Journals (Sweden)

S. June Oh

2012-06-01

Full Text Available To learn the differences between the structure-activity relationship and molecular vibration-activity relationship in the ligand-receptor interaction of the histamine receptor, 47 ligands of the histamine receptor were analyzed by structural similarity and molecular vibrational frequency patterns. The radial tree that was produced by clustering analysis of molecular vibrational frequency patterns shows its potential for the functional classification of histamine receptor ligands.

Intermediate energy cross sections for electron-impact vibrational-excitation of pyrimidine

Energy Technology Data Exchange (ETDEWEB)

Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Ellis-Gibbings, L.; García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); Nixon, K. L. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); School of Biology, Chemistry and Forensic Science, University of Wolverhampton, Wolverhampton WV1 1LY (United Kingdom); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

2015-09-07

We report differential cross sections (DCSs) and integral cross sections (ICSs) for electron-impact vibrational-excitation of pyrimidine, at incident electron energies in the range 15–50 eV. The scattered electron angular range for the DCS measurements was 15°–90°. The measurements at the DCS-level are the first to be reported for vibrational-excitation in pyrimidine via electron impact, while for the ICS we extend the results from the only previous condensed-phase study [P. L. Levesque, M. Michaud, and L. Sanche, J. Chem. Phys. 122, 094701 (2005)], for electron energies ⩽12 eV, to higher energies. Interestingly, the trend in the magnitude of the lower energy condensed-phase ICSs is much smaller when compared to the corresponding gas phase results. As there is no evidence for the existence of any shape-resonances, in the available pyrimidine total cross sections [Baek et al., Phys. Rev. A 88, 032702 (2013); Fuss et al., ibid. 88, 042702 (2013)], between 10 and 20 eV, this mismatch in absolute magnitude between the condensed-phase and gas-phase ICSs might be indicative for collective-behaviour effects in the condensed-phase results.

Cine: Line excitation by infrared fluorescence in cometary atmospheres

Science.gov (United States)

de Val-Borro, Miguel; Cordiner, Martin A.; Milam, Stefanie N.; Charnley, Steven B.

2017-03-01

CINE is a Python module for calculating infrared pumping efficiencies that can be applied to the most common molecules found in cometary comae such as water, hydrogen cyanide or methanol. Excitation by solar radiation of vibrational bands followed by radiative decay to the ground vibrational state is one of the main mechanisms for molecular excitation in comets. This code calculates the effective pumping rates for rotational levels in the ground vibrational state scaled by the heliocentric distance of the comet. Line transitions are queried from the latest version of the HITRAN spectroscopic repository using the astroquery affiliated package of astropy. Molecular data are obtained from the LAMDA database. These coefficients are useful for modeling rotational emission lines observed in cometary spectra at sub-millimeter wavelengths. Combined with computational methods to solve the radiative transfer equations based, e.g., on the Monte Carlo algorithm, this model can retrieve production rates and rotational temperatures from the observed emission spectrum.

Blades Forced Vibration Under Aero-Elastic Excitation Modeled by Van der Pol

Czech Academy of Sciences Publication Activity Database

Půst, Ladislav; Pešek, Luděk

2017-01-01

Roč. 27, č. 11 (2017), č. článku 1750166. ISSN 0218-1274 R&D Projects: GA ČR GA16-04546S Institutional support: RVO:61388998 Keywords : ade vibration * aero-elastic force * self-excitation * van der Pol Subject RIV: BI - Acoustics OBOR OECD: Applied mechanics Impact factor: 1.329, year: 2016

Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule

Science.gov (United States)

Takayanagi, Toshiyuki; Suzuki, Kento; Yoshida, Takahiko; Kita, Yukiumi; Tachikawa, Masanori

2017-05-01

We present computational results of vibrationally enhanced positron annihilation in the e+ + HCN/DCN collisions within a local complex potential model. Vibrationally elastic and inelastic cross sections and effective annihilation rates were calculated by solving a time-dependent complex-potential Schrödinger equation under the ab initio potential energy surface for the positron attached HCN molecule, [HCN; e+], with multi-component configuration interaction level (Kita and Tachikawa, 2014). We discuss the effect of vibrational excitation on the positron affinities from the obtained vibrational resonance features.

Energy transfer in diatom/diatom molecular collisions

International Nuclear Information System (INIS)

Sohlberg, K.W.

1992-01-01

In a collision of two molecules, the translational energy of the collision may be redistributed into internal energy of rotation, vibration, or electron motion, in one or both of the colliding partners. In addition, internal energy in one or more of these modes may be open-quotes quenchedclose quotes into translation, leading to a superelastic collision. Such energy transfer may take place by a number of mechanisms. This energy transfer is of fundamental importance in understanding chemical reaction dynamics. Nearly all chemical reactions take place through a bimolecular collision process (or multiple bimolecular collisions) and the quantum state specificity of the reaction can have a major role in determining the kinetics of the reaction, In particular, the author has investigated vibrational energy transfer in collisions between two diatomic molecules. In addition to serving as models for all molecular collision process, gas phase collisions of these species are ubiquitous in atmospheric phenomena which are of critical importance in answering the current questions about the human induced degradation of the earth's atmospheric. Classical trajectory methods have been used to explore the excitation of vibrations in gas-phase collisions of the nitrogen molecular ion with its parent molecule. The near symmetry of the reactants is shown to result in a high probability that the two molecules are excited by an equal amount of energy. This provides a possible explanation of the molecular beam measurements which show that the total number of vibrational energy quanta excited in the collision is, with a high probability that the two molecules are excited by an equal amount of energy. This provides a possible explanation of the molecular beam measurements which show that the total number of vibrational energy quanta excited in the collision is, with a high probability, even

Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene–Fullerene Complex: Implications for Organic Solar Cells

KAUST Repository

Joseph, Saju

2017-10-02

We characterize the dynamic nature of the lowest excited state in a pentacene/C60 complex on the femtosecond time scale, via a combination of ab initio molecular dynamics and time-dependent density functional theory. We analyze the correlations between the molecular vibrations of the complex and the oscillations in the electron-transfer character of its lowest excited state, which point to vibration-induced coherences between the (pentacene-based) local-excitation (LE) state and the complex charge-transfer (CT) state. We discuss the implications of our results on this model system for the exciton-dissociation process in organic solar cells.

Fluid dynamic forces acting on a circular tube bundle in cross flow. Proposals of generation condition of vortex-induced vibration and correlation equation of turbulence-induced exciting force

International Nuclear Information System (INIS)

Inada, Fumio; Yoneda, Kimitoshi; Yasuo, Akira; Nishihara, Takashi

2000-01-01

In the circular tube bundle immersed in the crossflow, the exciting force induced by the turbulence and periodically discharged vortices becomes large, and it is necessary to confirm a long-term integrity to the flow induced vibration. In this report, the local fluid exciting force and the correlation length in the direction of tube axis were measured. The exciting force acting on the first row was smaller than that inside the tube bundle, and the exciting force was almost saturated at the third row. As for vortex induced vibration, there could be an influence when a dimensionless frequency was 0.4 or less. When vortex induced vibration did not affect the vibration, a correlation composed of a correlation length and power spectrum density of the local fluid exciting force were proposed, with which we could estimate the amplitude of the vibration. A computer program to estimate the vibration amplitude and maximum stress was made using the flow velocity distribution and the mode of vibration. (author)

Fluorescent vibration-rotation excitation of cometary C2

NARCIS (Netherlands)

Gredel, R.; Dishoeck, van E.F.; Black, J.H.

1989-01-01

The statistical equilibrium equations that determine the population densities of the energy levels in cometary C2 molecules due to fluorescent excitation are examined in detail. The adopted model and molecular parameters are discussed, and a theoretical estimate is made of the two intercombination

Impulsive IR-multiphoton dissociation of acrolein: observation of non-statistical product vibrational excitation in CO ( v=1-12) by time resolved IR fluorescence spectroscopy

Science.gov (United States)

Chowdhury, P. K.

2000-10-01

On IR-multiphoton excitation, vibrationally highly excited acrolein molecules undergo concerted dissociation generating CO and ethylene. The vibrationally excited products, CO and ethylene, are detected immediately following the CO 2 laser pulse by observing IR fluorescence at 4.7 and 3.2 μm, respectively. The nascent CO is formed with significant vibrational excitation, with a Boltzmann population distribution for v=1-12 levels corresponding to T v=12 950±50 K. The average vibrational energy in the product CO is found to be 26 kcal mol -1, in contrast to its statistical share of 5 kcal mol -1, available from the product energy distribution. The nascent vibrationally excited ethylene either dissociates by absorbing further infrared laser photons from the tail of the CO 2 laser pulse or relaxes by collisional deactivation. Ethylene IR-fluorescence excitation spectrum showed a structure in the quasi-continuum, with a facile resonance at 10.53 μm corresponding to the 10P(14) CO 2 laser line, which explains the higher acetylene yield observed at a higher pressure. A hydrogen atom transfer mechanism followed by C-C impulsive break in the acrolein transition state may be responsible for such non-statistical product energy distribution.

Nonlinear Analysis of Cable Vibration of a Multispan Cable-Stayed Bridge under Transverse Excitation

Directory of Open Access Journals (Sweden)

Kun Lin

2014-01-01

Full Text Available The nonlinear vibrations of cable in a multispan cable-stayed bridge subjected to transverse excitation are investigated. The MECS (multielements cable system model, where multielements per cable stay are used, is built up and used to analyze the model properties of the multispan cable-stayed bridges. Then, a simplified two-degrees-of-freedom (2-DOFs model, where the tower or the deck is reduced to a beam, is proposed to analyze the nonlinear dynamic behaviors of the beam and cable. The results of MECS model analysis show that the main tower in the multispan cable-stayed bridge is prone to the transverse vibration, and the local vibration of cables only has a little impact on the frequency values of the global modes. The results of simplified model analysis show that the energy can be transformed between the modes of the beam and cable when the nature frequencies of them are very close. On the other hand, with the transverse excitation changing, the cable can exhibit richer quasi-periodic or chaotic motions due to the nonlinear terms caused by the coupled mode between the beam and cable.

Vibrations of bioionic liquids by ab initio molecular dynamics and vibrational spectroscopy.

Science.gov (United States)

Tanzi, Luana; Benassi, Paola; Nardone, Michele; Ramondo, Fabio

2014-12-26

Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have characterized important structural features of the ionic liquid. Hydrogen bonding produces stable ion pairs in the liquid and induces vibrational features of the carboxylate groups comparable with experimental results. Infrared and Raman spectra of liquids have been measured, and main bands have been assigned on the basis of theoretical spectra.

Vibrational energy transfer in selectively excited diatomic molecules

International Nuclear Information System (INIS)

Dasch, C.J.

1978-09-01

Single rovibrational states of HCl(v=2), HBr(v=2), DCl(v=2), and CO(v=2) were excited with a pulsed optical parametric oscillator (OPO). Total vibrational relaxation rates near - resonance quenchers were measured at 295 0 K using time resolved infrared fluorescence. These rates are attributed primarily to V - V energy transfer, and they generally conform to a simple energy gap law. A small deviation was found for the CO(v) + DCl(v') relaxation rates. Upper limits for the self relaxation by V - R,T of HCl(v=2) and HBr(v=2) and for the two quantum exchange between HCl and HBr were determined. The HF dimer was detected at 295 0 K and 30 torr HF pressure with an optoacoustic spectrometer using the OPO. Pulsed and chopped, resonant and non-resonant spectrophones are analyzed in detail. From experiments and first order perturbation theory, these V - V exchange rates appear to behave as a first order perturbation in the vibrational coordinates. The rotational dynamics are known to be complicated however, and the coupled rotational - vibrational dynamics were investigated theoreticaly in infinite order by the Dillon and Stephenson and the first Magnus approximations. Large ΔJ transitions appear to be important, but these calculations differ by orders of magnitude on specific rovibrational transition rates. Integration of the time dependent semiclassical equations by a modified Gordon method and a rotationally distorted wave approximation are discussed as methods which would treat the rotational motion more accurately. 225 references

Using narrowband excitation to confirm that the S∗ state in carotenoids is not a vibrationally-excited ground state species

Science.gov (United States)

Jailaubekov, Askat E.; Song, Sang-Hun; Vengris, Mikas; Cogdell, Richard J.; Larsen, Delmar S.

2010-02-01

The hypothesis that S∗ is a vibrationally-excited ground-state population is tested and discarded for two carotenoid samples: β-carotene in solution and rhodopin glucoside embedded in the light harvesting 2 protein from Rhodopseudomonas acidophila. By demonstrating that the transient absorption signals measured in both systems that are induced by broadband (1000 cm -1) and narrowband (50 cm -1) excitation pulses are near identical and hence bandwidth independent, the impulsive stimulated Raman scattering mechanism proposed as the primary source for S∗ generation is discarded. To support this conclusion, previously published multi-pulse pump-dump-probe signals [17] are revisited to discard secondary mechanisms for S∗ formation.

Neutral molecules in tokamak edge plasma - role of vibrationally excited hydrogen molecules

International Nuclear Information System (INIS)

Cadez, I.; Cercek, M.; Pelicon, P.; Razpet, A.

2003-01-01

The role of neutral molecules in edge plasma is discussed with special emphasis on the vibrationally excited hydrogen. Neutral molecules are formed mostly by surface processes on the walls and then released to the edge plasma where they take part in volumetric reactions with other particles. Typically these molecules are formed in excited states and data are needed for their reactions on the wall and in the volume. Processes in edge plasma determine particle and energy flux what is especially critical issue in tokamak divertor region. Various cross sections and reaction rates are needed for modelling edge plasma and its interaction with walls. (author)

Parametric and Non-Parametric Vibration-Based Structural Identification Under Earthquake Excitation

Science.gov (United States)

Pentaris, Fragkiskos P.; Fouskitakis, George N.

2014-05-01

The problem of modal identification in civil structures is of crucial importance, and thus has been receiving increasing attention in recent years. Vibration-based methods are quite promising as they are capable of identifying the structure's global characteristics, they are relatively easy to implement and they tend to be time effective and less expensive than most alternatives [1]. This paper focuses on the off-line structural/modal identification of civil (concrete) structures subjected to low-level earthquake excitations, under which, they remain within their linear operating regime. Earthquakes and their details are recorded and provided by the seismological network of Crete [2], which 'monitors' the broad region of south Hellenic arc, an active seismic region which functions as a natural laboratory for earthquake engineering of this kind. A sufficient number of seismic events are analyzed in order to reveal the modal characteristics of the structures under study, that consist of the two concrete buildings of the School of Applied Sciences, Technological Education Institute of Crete, located in Chania, Crete, Hellas. Both buildings are equipped with high-sensitivity and accuracy seismographs - providing acceleration measurements - established at the basement (structure's foundation) presently considered as the ground's acceleration (excitation) and at all levels (ground floor, 1st floor, 2nd floor and terrace). Further details regarding the instrumentation setup and data acquisition may be found in [3]. The present study invokes stochastic, both non-parametric (frequency-based) and parametric methods for structural/modal identification (natural frequencies and/or damping ratios). Non-parametric methods include Welch-based spectrum and Frequency response Function (FrF) estimation, while parametric methods, include AutoRegressive (AR), AutoRegressive with eXogeneous input (ARX) and Autoregressive Moving-Average with eXogeneous input (ARMAX) models[4, 5

Nuclear spin-isospin excitations from covariant quasiparticle-vibration coupling

Science.gov (United States)

Robin, Caroline; Litvinova, Elena

2016-09-01

Methods based on the relativistic Lagrangian of quantum hadrodynamics and nuclear field theory provide a consistent framework for the description of nuclear excitations, naturally connecting the high- and medium-energy scales of mesons to the low-energy domain of nucleonic collective motion. Applied in the neutral channel, this approach has been quite successful in describing the overall transition strength up to high excitation energies, as well as fine details of the low-lying distribution. Recently, this method has been extended to the description of spin-isospin excitations in open-shell nuclei. In the charge-exchange channel, the coupling between nucleons and collective vibrations generates a time-dependent proton-neutron effective interaction, in addition to the static pion and rho-meson exchange, and introduces complex configurations that induce fragmentation and spreading of the resonances. Such effects have a great impact on the quenching of the strength and on the computing of weak reaction rates that are needed for astrophysics modeling. Gamow-Teller transitions in medium-mass nuclei and associated beta-decay half-lives will be presented. Further developments aiming to include additional ground-state correlations will also be discussed. This work is supported by US-NSF Grants PHY-1404343 and PHY-1204486.

Vibrational response of a rectangular duct of finite length excited by a turbulent internal flow

Science.gov (United States)

David, Antoine; Hugues, Florian; Dauchez, Nicolas; Perrey-Debain, Emmanuel

2018-05-01

Gas transport ductwork in industrial plants or air conditioning networks can be subject to vibrations induced by the internal flow. Most studies in this matter have been carried out on circular ducts. This paper focuses specifically on the vibratory response of a rectangular duct of finite length excited by an internal turbulent flow. A semi-analytical model taking into account the modal response of the structure due to both aerodynamic and acoustic contributions is derived. The aerodynamic component of the excitation is applied on the basis of Corcos model where the power spectral density of the wall pressure is determined experimentally. The acoustic component is based on the propagating modes in the duct where the acoustic modal contribution are extracted via cross-spectral densities. The vibrational response is given for a 0.2 × 0.1 × 0.5 m3 duct made of 3 mm steel plates excited by 20 m/s or 30 m/s flows. Comparisons between experimental results and numerical predictions show a good agreement. The competition between acoustic and aerodynamic components is highlighted.

Vibrational emission analysis of the CN molecules in laser-induced breakdown spectroscopy of organic compounds

Energy Technology Data Exchange (ETDEWEB)

Fernández-Bravo, Ángel; Delgado, Tomás; Lucena, Patricia; Laserna, J. Javier, E-mail: laserna@uma.es

2013-11-01

Laser-induced breakdown spectroscopy (LIBS) of organic materials is based on the analysis of atomic and ionic emission lines and on a few molecular bands, the most important being the CN violet system and the C{sub 2} Swan system. This paper is focused in molecular emission of LIBS plasmas based on the CN (B{sup 2}Σ–X{sup 2}Σ) band, one of the strongest emissions appearing in all carbon materials when analyzed in air atmosphere. An analysis of this band with sufficient spectral resolution provides a great deal of information on the molecule, which has revealed that valuable information can be obtained from the plume chemistry and dynamics affecting the excitation mechanisms of the molecules. The vibrational emission of this molecular band has been investigated to establish the dependence of this emission on the molecular structure of the materials. The paper shows that excitation/emission phenomena of molecular species observed in the plume depend strongly on the time interval selected and on the irradiance deposited on the sample surface. Precise time resolved LIBS measurements are needed for the observation of distinctive CN emission. For the organic compounds studied, larger differences in the behavior of the vibrational emission occur at early stages after plasma ignition. Since molecular emission is generally more complex than that involving atomic emission, local plasma conditions as well as plume chemistry may induce changes in vibrational emission of molecules. As a consequence, alterations in the distribution of the emissions occur in terms of relative intensities, being sensitive to the molecular structure of every single material. - Highlights: • Vibrational emission of CN species in laser-induced plasmas has been investigated. • Distribution of vibrational emission of CN has been found to be time dependent. • Laser irradiance affects the vibrational distribution of the CN molecules. • Plume chemistry controls the excitation mechanisms of CN

Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile

Energy Technology Data Exchange (ETDEWEB)

Kolesniková, L.; Alonso, E. R.; Mata, S.; Alonso, J. L. [Grupo de Espectroscopia Molecular (GEM), Edificio Quifima, Área de Química-Física, Laboratorios de Espectroscopia y Bioespectroscopia, Parque Científico UVa, Unidad Asociada CSIC, Universidad de Valladolid, E-47011 Valladolid (Spain)

2017-04-01

We report a detailed spectroscopic investigation of the interstellar aminoacetonitrile, a possible precursor molecule of glycine. Using a combination of Stark and frequency-modulation microwave and millimeter wave spectroscopies, we observed and analyzed the room-temperature rotational spectra of 29 excited states with energies up to 1000 cm{sup −1}. We also observed the {sup 13}C isotopologues in the ground vibrational state in natural abundance (1.1%). The extensive data set of more than 2000 new rotational transitions will support further identifications of aminoacetonitrile in the interstellar medium.

A molecular clock for autoionization decay

International Nuclear Information System (INIS)

Medišauskas, Lukas; Bello, Roger Y; Palacios, Alicia; González-Castrillo, Alberto; Martín, Fernando; Morales, Felipe; Plimak, Lev; Smirnova, Olga; Ivanov, Misha Yu

2017-01-01

The ultrafast decay of highly excited electronic states is resolved with a molecular clock technique, using the vibrational motion associated to the ionic bound states as a time-reference. We demonstrate the validity of the method in the context of autoionization of the hydrogen molecule, where nearly exact full dimensional ab-initio calculations are available. The vibrationally resolved photoionization spectrum provides a time–energy mapping of the autoionization process into the bound states that is used to fully reconstruct the decay in time. A resolution of a fraction of the vibrational period is achieved. Since no assumptions are made on the underlying coupled electron–nuclear dynamics, the reconstruction procedure can be applied to describe the general problem of the decay of highly excited states in other molecular targets. (paper)

Dynamical analysis of highly excited molecular spectra

Energy Technology Data Exchange (ETDEWEB)

Kellman, M.E. [Univ. of Oregon, Eugene (United States)

1993-12-01

The goal of this program is new methods for analysis of spectra and dynamics of highly excited vibrational states of molecules. In these systems, strong mode coupling and anharmonicity give rise to complicated classical dynamics, and make the simple normal modes analysis unsatisfactory. New methods of spectral analysis, pattern recognition, and assignment are sought using techniques of nonlinear dynamics including bifurcation theory, phase space classification, and quantization of phase space structures. The emphasis is chaotic systems and systems with many degrees of freedom.

High resolution spectroscopy of 1,2-difluoroethane in a molecular beam: A case study of vibrational mode-coupling

Science.gov (United States)

Mork, Steven W.; Miller, C. Cameron; Philips, Laura A.

1992-09-01

The high resolution infrared spectrum of 1,2-difluoroethane (DFE) in a molecular beam has been obtained over the 2978-2996 cm-1 spectral region. This region corresponds to the symmetric combination of asymmetric C-H stretches in DFE. Observed rotational fine structure indicates that this C-H stretch is undergoing vibrational mode coupling to a single dark mode. The dark mode is split by approximately 19 cm-1 due to tunneling between the two identical gauche conformers. The mechanism of the coupling is largely anharmonic with a minor component of B/C plane Coriolis coupling. Effects of centrifugal distortion along the molecular A-axis are also observed. Analysis of the fine structure identifies the dark state as being composed of C-C torsion, CCF bend, and CH2 rock. Coupling between the C-H stretches and the C-C torsion is of particular interest because DFE has been observed to undergo vibrationally induced isomerization from the gauche to trans conformer upon excitation of the C-H stretch.

An inverse method for the identification of a distributed random excitation acting on a vibrating structure. Theory

International Nuclear Information System (INIS)

Granger, S.; Perotin, L.

1997-01-01

Maintaining the PWR components under reliable operating conditions requires a complex design to prevent various damaging processes, including fatigue and wear problems due to flow-induced vibration. In many practical situations, it is difficult, if not impossible, to perform direct measurements or calculations of the external forces acting on vibrating structures. Instead, vibrational responses can often be conveniently measured. This paper presents an inverse method for estimating a distributed random excitation from the measurement of the structural response at a number of discrete points. This paper is devoted to the presentation of the theoretical development. The force identification method is based on a modal model for the structure and a spatial orthonormal decomposition of the excitation field. The estimation of the Fourier coefficients of this orthonormal expansion is presented. As this problem turns out to be ill-posed, a regularization process is introduced. The minimization problem associated to this process is then formulated and its solutions is developed. (author)

Vibrational and electronic spectroscopic studies of melatonin

Science.gov (United States)

Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.

2014-01-01

We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.

Vibration and acoustic noise emitted by dry-type air-core reactors under PWM voltage excitation

Science.gov (United States)

Li, Jingsong; Wang, Shanming; Hong, Jianfeng; Yang, Zhanlu; Jiang, Shengqian; Xia, Shichong

2018-05-01

According to coupling way between the magnetic field and the structural order, structure mode is discussed by engaging finite element (FE) method and both natural frequency and modal shape for a dry-type air-core reactor (DAR) are obtained in this paper. On the basis of harmonic response analysis, electromagnetic force under PWM (Pulse Width Modulation) voltage excitation is mapped with the structure mesh, the vibration spectrum is gained and the consequences represents that the whole structure vibration predominates in the radial direction, with less axial vibration. Referring to the test standard of reactor noise, the rules of emitted noise of the DAR are measured and analyzed at chosen switching frequency matches the sample resonant frequency and the methods of active vibration and noise reduction are put forward. Finally, the low acoustic noise emission of a prototype DAR is verified by measurement.

Determination of excitation temperature and vibrational temperature of the N2(C 3Πu, ν') state in Ne-N2 RF discharges

International Nuclear Information System (INIS)

Rehman, N U; Naveed, M A; Zakaullah, M; Khan, F U

2008-01-01

Optical emission spectroscopy is used to investigate the effect of neon mixing on the excitation and vibrational temperatures of the second positive system in nitrogen plasma generated by a 13.56 MHz RF generator. The excitation temperature is determined from Ne I line intensities, using Boltzmann's plot. The overpopulation of the levels of the N 2 (C 3 Π u , ν') states with neon mixing are monitored by measuring the emission intensities of the second positive system of nitrogen molecules. The vibrational temperature is calculated for the sequence Δν = -2, with the assumption that it follows Boltzmann's distribution. But due to overpopulation of levels, e.g. 1, 4, a linearization process was employed for such distributions allowing us to calculate the vibrational temperature of the N 2 (C 3 Π u , ν') state. It is found that the excitation temperature as well as the vibrational temperature of the second positive system can be raised significantly by mixing neon with nitrogen plasma. It is also found that the vibrational temperature increases with power and pressure up to 0.5 mbar.

A Strategy for Magnifying Vibration in High-Energy Orbits of a Bistable Oscillator at Low Excitation Levels

International Nuclear Information System (INIS)

Wang Guang-Qing; Liao Wei-Hsin

2015-01-01

This work focuses on how to maintain a high-energy orbit motion of a bistable oscillator when subjected to a low level excitation. An elastic magnifier (EM) positioned between the base and the bistable oscillator is used to magnify the base vibration displacement to significantly enhance the output characteristics of the bistable oscillator. The dimensionless electromechanical equations of the bistable oscillator with an EM are derived, and the effects of the mass and stiffness ratios between the EM and the bistable oscillator on the output displacement are studied. It is shown that the jump phenomenon occurs at a lower excitation level with increasing the mass and stiffness ratios. With the comparison of the displacement trajectories and the phase portraits obtained from experiments, it is validated that the bistable oscillator with an EM can effectively oscillate in a high-energy orbit and can generate a superior output vibration at a low excitation level as compared with the bistable oscillator without an EM. (paper)

Molecular Origin of the Vibrational Structure of Ice Ih.

Science.gov (United States)

Moberg, Daniel R; Straight, Shelby C; Knight, Christopher; Paesani, Francesco

2017-06-15

An unambiguous assignment of the vibrational spectra of ice I h remains a matter of debate. This study demonstrates that an accurate representation of many-body interactions between water molecules, combined with an explicit treatment of nuclear quantum effects through many-body molecular dynamics (MB-MD), leads to a unified interpretation of the vibrational spectra of ice I h in terms of the structure and dynamics of the underlying hydrogen-bond network. All features of the infrared and Raman spectra in the OH stretching region can be unambiguously assigned by taking into account both the symmetry and the delocalized nature of the lattice vibrations as well as the local electrostatic environment experienced by each water molecule within the crystal. The high level of agreement with experiment raises prospects for predictive MB-MD simulations that, complementing analogous measurements, will provide molecular-level insights into fundamental processes taking place in bulk ice and on ice surfaces under different thermodynamic conditions.

Harmonic pulsed excitation and motion detection of a vibrating reflective target.

Science.gov (United States)

Urban, Matthew W; Greenleaf, James F

2008-01-01

Elasticity imaging is an emerging medical imaging modality. Methods involving acoustic radiation force excitation and pulse-echo ultrasound motion detection have been investigated to assess the mechanical response of tissue. In this work new methods for dynamic radiation force excitation and motion detection are presented. The theory and model for harmonic motion detection of a vibrating reflective target are presented. The model incorporates processing of radio frequency data acquired using pulse-echo ultrasound to measure harmonic motion with amplitudes ranging from 100 to 10,000 nm. A numerical study was performed to assess the effects of different parameters on the accuracy and precision of displacement amplitude and phase estimation and showed how estimation errors could be minimized. Harmonic pulsed excitation is introduced as a multifrequency radiation force excitation method that utilizes ultrasound tonebursts repeated at a rate f(r). The radiation force, consisting of frequency components at multiples of f(r), is generated using 3.0 MHz ultrasound, and motion detection is performed simultaneously with 9.0 MHz pulse-echo ultrasound. A parameterized experimental analysis showed that displacement can be measured with small errors for motion with amplitudes as low as 100 nm. The parameterized numerical and experimental analyses provide insight into how to optimize acquisition parameters to minimize measurement errors.

Molecular excited states from the SCAN functional

Science.gov (United States)

Tozer, David J.; Peach, Michael J. G.

2018-06-01

The performance of the strongly constrained and appropriately normed (SCAN) meta-generalised gradient approximation exchange-correlation functional is investigated for the calculation of time-dependent density-functional theory molecular excitation energies of local, charge-transfer and Rydberg character, together with the excited ? potential energy curve in H2. The SCAN results frequently resemble those obtained using a global hybrid functional, with either a standard or increased fraction of exact orbital exchange. For local excitations, SCAN can exhibit significant triplet instability problems, resulting in imaginary triplet excitation energies for a number of cases. The Tamm-Dancoff approximation offers a simple approach to improve the situation, but the excitation energies are still significantly underestimated. Understanding the origin of these (near)-triplet instabilities may provide useful insight into future functional development.

Model of daytime emissions of electronically-vibrationally excited products of O3 and O2 photolysis: application to ozone retrieval

Directory of Open Access Journals (Sweden)

V. A. Yankovsky

2006-11-01

Full Text Available The traditional kinetics of electronically excited products of O3 and O2 photolysis is supplemented with the processes of the energy transfer between electronically-vibrationally excited levels O2(a1Δg, v and O2(b1Σ+g, v, excited atomic oxygen O(1D, and the O2 molecules in the ground electronic state O2(X3Σg−, v. In contrast to the previous models of kinetics of O2(a1Δg and O2 (b1Σ+g, our model takes into consideration the following basic facts: first, photolysis of O3 and O2 and the processes of energy exchange between the metastable products of photolysis involve generation of oxygen molecules on highly excited vibrational levels in all considered electronic states – b1Σ+g, a1Δg and X3Σg−; second, the absorption of solar radiation not only leads to populating the electronic states on vibrational levels with vibrational quantum number v equal to 0 – O2(b1Σ+g, v=0 (at 762 nm and O2(a1Δg, v=0 (at 1.27 µm, but also leads to populating the excited electronic–vibrational states O2(b1Σ+g, v=1 and O2(b1Σ+g, v=2 (at 689 nm and 629 nm. The proposed model allows one to calculate not only the vertical profiles of the O2(a1Δg, v=0 and O2(b1Σg, v=0 concentrations, but also the profiles of [O2(a1Δg, v≤5], [O2 (b1Σ+g , v=1, 2] and O2(X3Σg−, v=1–35. In the altitude range 60–125 km, consideration of the electronic-vibrational kinetics significantly changes the calculated concentrations of the metastable oxygen molecules and reduces the discrepancy between the altitude profiles of ozone concentrations retrieved from the 762-nm and 1.27-µm emissions measured simultaneously.

Millimeter-wave and Submillimeter-wave Spectra of Aminoacetonitrile in the Three Lowest Vibrational Excited States

Energy Technology Data Exchange (ETDEWEB)

Esposti, Claudio Degli; Dore, Luca; Melosso, Mattia [Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, via Selmi 2, I-40126 Bologna (Italy); Kobayashi, Kaori [Department of Physics, Faculty of Science, University of Toyama, 3190 Gofuku, Toyama 930-8555 (Japan); Fujita, Chiho; Ozeki, Hiroyuki, E-mail: ozeki@env.sci.toho-u.ac.jp [Department of Environmental Science, Faculty of Science, Toho University, 2-2-1 Miyama, Funabashi, 274-8510 (Japan)

2017-06-01

It is important to study possible precursors of amino acids such as glycine to enable future searches in interstellar space. Aminoacetonitrile (NH{sub 2}CH{sub 2}CN) is one of the most feasible molecules for this purpose. This molecule was already detected toward Sgr B2(N). Aminoacetonitrile has a few low-lying vibrational excited states, and transitions within these states may be found in space. In this study, the pure-rotational transitions in the three lowest vibrational states in the 80–450 GHz range have been assigned and analyzed. It was found to be very important to include Coriolis coupling between the two lowest vibrational fundamentals, while the third one was unperturbed. The partition function was evaluated considering these new results.

Vibration-response due to thickness loss on steel plate excited by resonance frequency

Science.gov (United States)

Kudus, S. A.; Suzuki, Y.; Matsumura, M.; Sugiura, K.

2018-04-01

The degradation of steel structure due to corrosion is a common problem found especially in the marine structure due to exposure to the harsh marine environment. In order to ensure safety and reliability of marine structure, the damage assessment is an indispensable prerequisite for plan of remedial action on damaged structure. The main goal of this paper is to discuss simple vibration measurement on plated structure to give image on overview condition of the monitored structure. The changes of vibration response when damage was introduced in the plate structure were investigated. The damage on plate was simulated in finite element method as loss of thickness section. The size of damage and depth of loss of thickness were varied for different damage cases. The plate was excited with lower order of resonance frequency in accordance estimate the average remaining thickness based on displacement response obtain in the dynamic analysis. Significant reduction of natural frequency and increasing amplitude of vibration can be observed in the presence of severe damage. The vibration analysis summarized in this study can serve as benchmark and reference for researcher and design engineer.

Diode laser probe of CO2 vibrational excitation produced by collisions with hot deuterium atoms from the 193 nm excimer laser photolysis D2S

International Nuclear Information System (INIS)

O'Neill, J.A.; Cai, J.Y.; Flynn, G.W.; Weston, R.E. Jr.

1986-01-01

The 193 nm excimer laser photolysis of D 2 S in D 2 S/CO 2 mixtures produces fast deuterium atoms (E/sub TR/approx.2.2 eV) which vibrationally excite CO 2 molecules via inelastic translation--vibration/rotation (T--V/R) energy exchange processes. A high resolution (10 -3 cm -1 ) cw diode laser probe was used to monitor the excitation of ν 3 (antisymmetric stretch) and ν 2 (bend) vibrations in CO 2 . The present results are compared with previous experiments involving hot hydrogen atom excitation of CO 2 in H 2 S/CO 2 mixtures as well as with theoretical calculations of the excitation probability. The probability for excitation of a ν 3 quantum in CO 2 is about 1%--2% per gas kinetic D/CO 2 collision. Bending (ν 2 ) quanta are produced about eight times more efficiently than antisymmetric stretching (ν 3 ) quanta. The thermalization rate for cooling hot D atoms below the threshold for production of a ν 3 vibrational quantum corresponds to less than 2 D*/D 2 S collisions or 15 D*/CO 2 collisions

Using vibrational molecular spectroscopy to reveal association of steam-flaking induced carbohydrates molecular structural changes with grain fractionation, biodigestion and biodegradation

Science.gov (United States)

Xu, Ningning; Liu, Jianxin; Yu, Peiqiang

2018-04-01

Advanced vibrational molecular spectroscopy has been developed as a rapid and non-destructive tool to reveal intrinsic molecular structure conformation of biological tissues. However, this technique has not been used to systematically study flaking induced structure changes at a molecular level. The objective of this study was to use vibrational molecular spectroscopy to reveal association between steam flaking induced CHO molecular structural changes in relation to grain CHO fractionation, predicted CHO biodegradation and biodigestion in ruminant system. The Attenuate Total Reflectance Fourier-transform Vibrational Molecular Spectroscopy (ATR-Ft/VMS) at SRP Key Lab of Molecular Structure and Molecular Nutrition, Ministry of Agriculture Strategic Research Chair Program (SRP, University of Saskatchewan) was applied in this study. The fractionation, predicted biodegradation and biodigestion were evaluated using the Cornell Net Carbohydrate Protein System. The results show that: (1) The steam flaking induced significant changes in CHO subfractions, CHO biodegradation and biodigestion in ruminant system. There were significant differences between non-processed (raw) and steam flaked grain corn (P R2 = 0.87, RSD = 0.74, P R2 = 0.87, RSD = 0.24, P < .01). In summary, the processing induced molecular CHO structure changes in grain corn could be revealed by the ATR-Ft/VMS vibrational molecular spectroscopy. These molecular structure changes in grain were potentially associated with CHO biodegradation and biodigestion.

Use of a magnetic force exciter to vibrate a piezocomposite generating element in a small-scale windmill

International Nuclear Information System (INIS)

Luong, Hung Truyen; Goo, Nam Seo

2012-01-01

A piezocomposite generating element (PCGE) can be used to convert ambient vibrations into electrical energy that can be stored and used to power other devices. This paper introduces a design of a magnetic force exciter for a small-scale windmill that vibrates a PCGE to convert wind energy into electrical energy. A small-scale windmill was designed to be sensitive to low-speed wind in urban regions for the purpose of collecting wind energy. The magnetic force exciter consists of exciting magnets attached to the device’s input rotor and a secondary magnet fixed at the tip of the PCGE. The PCGE is fixed to a clamp that can be adjusted to slide on the windmill’s frame in order to change the gap between exciting and secondary magnets. Under an applied wind force, the input rotor rotates to create a magnetic force interaction that excites the PCGE. The deformation of the PCGE enables it to generate electric power. Experiments were performed with different numbers of exciting magnets and different gaps between the exciting and secondary magnets to determine the optimal configuration for generating the peak voltage and harvesting the maximum wind energy for the same range of wind speeds. In a battery-charging test, the charging time for a 40 mA h battery was approximately 3 h for natural wind in an urban region. The experimental results show that the prototype can harvest energy in urban regions with low wind speeds and convert the wasted wind energy into electricity for city use. (paper)

Nonlinear vibration behaviors of suspended cables under two-frequency excitation with temperature effects

Science.gov (United States)

Zhao, Yaobing; Huang, Chaohui; Chen, Lincong; Peng, Jian

2018-03-01

The aim of this paper is to investigate temperature effects on the nonlinear vibration behaviors of suspended cables under two-frequency excitation. For this purpose, two combination and simultaneous resonances are chosen and studied in detail. First of all, based on the assumptions of the temperature effects, the partial differential equations of the in-plane and out-of-plane motions with thermal effects under multi-frequency excitations are obtained. The Galerkin method is adopted to discretize the nonlinear dynamic equations, and the single-mode planar discretization is considered. Then, in the absence of the primary and internal resonances, the frequency response equations are obtained by using the multiple scales method. The stability analyses are conducted via investigating the nature of the singular points of equations. After that, temperature effects on nonlinear vibration characteristics of the first symmetric mode are studied. Parametric investigations of temperature effects on corresponding non-dimensional factors and coefficients of linear and nonlinear terms are performed. Numerical results are presented to show the temperature effects via the frequency-response curves and detuning-phase curves of four different sag-to-span ratios. It is found out that effects of temperature variations would lead to significant quantitative and/or qualitative changes of the nonlinear vibration properties, and these effects are closely related to the sag-to-span ratio and the degree of the temperature variation. Specifically, the softening/hardening-type spring behaviors, the response amplitude, the range of the resonance, the intersection and number of branches, the number and phase of the steady-state solutions are all affected by the temperature changes.

Vibration tests on pile-group foundations using large-scale blast excitation

International Nuclear Information System (INIS)

Tanaka, Hideo; Hijikata, Katsuichirou; Hashimoto, Takayuki; Fujiwara, Kazushige; Kontani, Osamu; Miyamoto, Yuji; Suzuki, Atsushi

2005-01-01

Extensive vibration tests have been performed on pile-supported structures at a large-scale mining site. Ground motions induced by large-scale blasting operations were used as excitation forces for vibration tests. The main objective of this research is to investigate the dynamic behavior of pile-supported structures, in particular, pile-group effects. Two test structures were constructed in an excavated 4 m deep pit. One structure had 25 steel tubular piles and the other had 4 piles. The super-structures were exactly the same. The test pit was backfilled with sand of appropriate grain size distributions in order to obtain good compaction, especially between the 25 piles. Accelerations were measured at the structures, in the test pit and in the adjacent free field, and pile strains were measured. The vibration tests were performed six times with different levels of input motions. The maximum horizontal acceleration recorded at the adjacent ground surface varied from 57 cm/s 2 to 1683 cm/s 2 according to the distances between the test site and the blast areas. Maximum strains were 13,400 micro-strains were recorded at the pile top of the 4-pile structure, which means that these piles were subjected to yielding

CN molecule vibrational spectra excitation in several LTE plasma sources conditions

International Nuclear Information System (INIS)

Iova, I.; Iova, Floriana; Ionita, I.; Bazavan, M.; Ilie, Gh.; Stanescu, G.

2001-01-01

Our interest in CN plasma study steams of the facilities to obtain the CN radicals in a free atmosphere electric discharge where the C of the coal electrodes can to combine in the enough high temperature plasma with the atmospheric nitrogen. Also of much interest is the very important phenomena in which the CN vibrational spectra can be implied and used as a diagnostic tool (plasma chemistry, astrophysics and so on). A peculiar importance presents the CN vibrational spectra in the transient plasmas. It is the reason why we have investigated here some internal processes of a continued and interrupted arc of various pulse lengths. To these purposes we present with enough accuracy the behaviour of the relative band head intensities of the sequences Δ v = +1 and Δ v = 0 belonging to the CN electronic transition (B 2 Σ - X 2 Σ), as a function of the pulse length (50 - 200 ms) as well as a function of the cathode to anode separation. These behaviours give us indications on the vibrational levels of the electronic state populations in several regions of the arc plasma as well on the efficiency of these levels excitation for several plasma pulse lengths. (authors)

Hybrid Vibration Control under Broadband Excitation and Variable Temperature Using Viscoelastic Neutralizer and Adaptive Feedforward Approach

Directory of Open Access Journals (Sweden)

João C. O. Marra

2016-01-01

Full Text Available Vibratory phenomena have always surrounded human life. The need for more knowledge and domain of such phenomena increases more and more, especially in the modern society where the human-machine integration becomes closer day after day. In that context, this work deals with the development and practical implementation of a hybrid (passive-active/adaptive vibration control system over a metallic beam excited by a broadband signal and under variable temperature, between 5 and 35°C. Since temperature variations affect directly and considerably the performance of the passive control system, composed of a viscoelastic dynamic vibration neutralizer (also called a viscoelastic dynamic vibration absorber, the associative strategy of using an active-adaptive vibration control system (based on a feedforward approach with the use of the FXLMS algorithm working together with the passive one has shown to be a good option to compensate the neutralizer loss of performance and generally maintain the extended overall level of vibration control. As an additional gain, the association of both vibration control systems (passive and active-adaptive has improved the attenuation of vibration levels. Some key steps matured over years of research on this experimental setup are presented in this paper.

Dissociative electron attachment to vibrationally excited H2 molecules involving the 2Σg+ resonant Rydberg electronic state

International Nuclear Information System (INIS)

Celiberto, R.; Janev, R.K.; Wadehra, J.M.; Tennyson, J.

2012-01-01

Graphical abstract: Dissociative electron attachment cross sections as a function of the incident electron energy and for the initial vibration levels v i = 0–5, 10 of the H 2 molecule. Highlights: ► We calculated electron–hydrogen dissociative attachment cross sections and rates coefficients. ► Collision processes occurring through a resonant Rydberg state are considered. ► Cross sections and rates were obtained for vibrationally excited hydrogen molecules. ► The cross sections exhibit pronounced oscillatory structures. ► A comparison with the process involving the electron–hydrogen resonant ground state is discussed. - Abstract: Dissociative electron attachment cross sections (DEA) on vibrationally excited H 2 molecule taking place via the 2 Σ g + Rydberg-excited resonant state are studied using the local complex potential (LCP) model for resonant collisions. The cross sections are calculated for all initial vibrational levels (v i = 0–14) of the neutral molecule. In contrast to the previously noted dramatic increase in the DEA cross sections with increasing v i , when the process proceeds via the X 2 Σ u + shape resonance of H 2 , for the 2 Σ g + Rydberg resonance the cross sections increase only gradually up to v i = 3 and then decrease. Moreover, the cross sections for v i ⩾ 6 exhibit pronounced oscillatory structures. A discussion of the origin of the observed behavior of calculated cross sections is given. The DEA rate coefficients for all v i levels are also calculated in the 0.5–1000 eV temperature range.

Direct Electron Impact Excitation of Rydberg-Valence States of Molecular Nitrogen

Science.gov (United States)

Malone, C. P.; Johnson, P. V.; Liu, X.; Ajdari, B.; Muleady, S.; Kanik, I.; Khakoo, M. A.

2012-12-01

Collisions between electrons and neutral N2 molecules result in emissions that provide an important diagnostic probe for understanding the ionospheric energy balance and the effects of space weather in upper atmospheres. Also, transitions to singlet ungerade states cause N2 to be a strong absorber of solar radiation in the EUV spectral range where many ro-vibrational levels of these Rydberg-valence (RV) states are predissociative. Thus, their respective excitation and emission cross sections are important parameters for understanding the [N]/[N2] ratio in the thermosphere of nitrogen dominated atmospheres. The following work provides improved constraints on absolute and relative excitation cross sections of numerous RV states of N2, enabling more physically accurate atmospheric modeling. Here, we present recent integral cross sections (ICSs) for electron impact excitation of RV states of N2 [6], which were based on the differential cross sections (DCSs) derived from electron energy-loss (EEL) spectra of [5]. This work resulted in electronic excitation cross sections over the following measured vibrational levels: b 1Πu (v‧=0-14), c3 1Πu (v‧=0-3), o3 1Πu (v‧=0-3), b‧ 1Σu+ (v‧=0-10), c‧4 1Σu+ (v‧=0-3), G 3Πu (v‧=0-3), and F 3Πu (v‧=0-3). We further adjusted the cross sections of the RV states by extending the vibronic contributions to unmeasured v‧-levels via the relative excitation probabilities (REPs) as discussed in [6]. This resulted in REP-scaled ICSs over the following vibrational levels for the singlet ungerade states: b(0-19), c3(0-4), o3(0-4), b‧(0-16), and c‧4(0-8). Comparison of the ICSs of [6] with available EEL based measurements, theoretical calculations, and emission based work generally shows good agreement within error estimations, except with the recent reevaluation provided by [1]. Further, we have extended these results, using the recent EEL data of [3], to include the unfolding of better resolved features above ~13

Experimental studies of processes with vibrationally excited hydrogen molecules that are important for tokamak edge plasma

International Nuclear Information System (INIS)

Cadez, I.; Markelj, S.; Rupnik, Z.; Pelicon, P.

2006-01-01

We are currently conducting a series of different laboratory experimental studies of processes involving vibrationally excited hydrogen molecules that are relevant to fusion edge plasma. A general overview of our activities is presented together with results of studies of hydrogen recombination on surfaces. This includes vibrational spectroscopy of molecules formed by recombination on metal surfaces exposed to the partially dissociated hydrogen gas and recombination after hydrogen permeation through metal membrane. The goal of these studies is to provide numerical parameters needed for edge plasma modelling and better understanding of plasma wall interaction processes. (author)

Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R., E-mail: grfleming@lbl.gov [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, Californial 94720 (United States); Kavli Energy NanoSciences Institute at Berkeley, Berkeley, California 94720 (United States)

2015-05-07

Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.

Simulations of vibrational relaxation in dense molecular fluids

International Nuclear Information System (INIS)

Holian, B.L.

1985-07-01

In the understanding of high-temperatre and -pressure chemistry in explosives, first step is the study of the transfer of energy from translational degrees of freedom into internal vibrations of the molecules. We present new methods using nonequilibrium molecular dynamics (NEMD) for measuring vibrational relaxation in a diatomic fluid, where we expect a classical treatment of many-body collisions to be relevant because of the high densities (2 to 3 times compressed compared to the normal fluid) and high temperatures (2000 to 4000 K) involved behind detonation waves. NEMD techniques are discussed, including their limitations, and qualitative results presented

The origin of small and large molecule behavior in the vibrational relaxation of highly excited molecules

International Nuclear Information System (INIS)

Gordon, R.J.

1990-01-01

An explanation is proposed for the qualitatively different types of behavior that have been reported for the vibrational relaxation of highly excited diatomic and polyatomic molecules. It is argued that all of the diatomic molecules that have been studied in bulk relax adiabatically at room temperature. In contrast, large polyatomic molecules have low frequency modes which act at ''doorway'' modes for the rest of the molecules, producing an impulsive relaxation mechanism. The theoretical work of Nesbitt and Hynes showed that impulsive collisions result in an exponential decay of the average vibrational energy of a Morse oscillator, whereas adiabatic collisions produce nonexponential power law behavior. We propose that this result explains a large body of data for the vibrational relaxation of small and large molecules

Torsion-inversion tunneling patterns in the CH-stretch vibrationally excited states of the G12 family of molecules including methylamine.

Science.gov (United States)

Dawadi, Mahesh B; Bhatta, Ram S; Perry, David S

2013-12-19

Two torsion-inversion tunneling models (models I and II) are reported for the CH-stretch vibrationally excited states in the G12 family of molecules. The torsion and inversion tunneling parameters, h(2v) and h(3v), respectively, are combined with low-order coupling terms involving the CH-stretch vibrations. Model I is a group theoretical treatment starting from the symmetric rotor methyl CH-stretch vibrations; model II is an internal coordinate model including the local-local CH-stretch coupling. Each model yields predicted torsion-inversion tunneling patterns of the four symmetry species, A, B, E1, and E2, in the CH-stretch excited states. Although the predicted tunneling patterns for the symmetric CH-stretch excited state are the same as for the ground state, inverted tunneling patterns are predicted for the asymmetric CH-stretches. The qualitative tunneling patterns predicted are independent of the model type and of the particular coupling terms considered. In model I, the magnitudes of the tunneling splittings in the two asymmetric CH-stretch excited states are equal to half of that in the ground state, but in model II, they differ when the tunneling rate is fast. The model predictions are compared across the series of molecules methanol, methylamine, 2-methylmalonaldehyde, and 5-methyltropolone and to the available experimental data.

Micro-vibration response of a stochastically excited sandwich beam with a magnetorheological elastomer core and mass

International Nuclear Information System (INIS)

Ying, Z G; Ni, Y Q

2009-01-01

Magnetorheological (MR) elastomers are used to construct a smart sandwich beam for micro-vibration control. The micro-vibration response of a clamped–free sandwich beam with an MR elastomer core and a supplemental mass under stochastic support micro-motion excitation is studied. The dynamic behavior of MR elastomer as a smart viscoelastic material is described by a complex modulus which is controllable by external magnetic field. The sixth-order partial differential equation of motion of the sandwich beam is derived from the dynamic equilibrium, constitutive and geometric relations. A frequency-domain solution method for the stochastic micro-vibration response of the sandwich beam is developed by using the frequency-response function, power spectral density function and spatial eigensolution. The root-mean-square velocity response in terms of the one-third octave frequency band is calculated, and then the response reduction capacity through optimizing the complex modulus of the core is analyzed. Numerical results illustrate the influences of the MR elastomer core parameters on the root-mean-square velocity response and the high response reduction capacity of the sandwich beam. The developed analysis method is applicable to sandwich beams with arbitrary cores described by complex shear moduli under arbitrary stochastic excitations described by power spectral density functions

Theoretical and experimental study of the vibrational excitations in ethane monolayers adsorbed on graphite (0001) surfaces

DEFF Research Database (Denmark)

Hansen, Flemming Yssing; Taub, H.

1987-01-01

The collective vibrational excitations of two different crystalline monolayer phases of ethane (C2H6) adsorbed on the graphite (0001) surface have been investigated theoretically and experimentally. The monolayer phases studied are the commensurate 7/8 ×4 structure in which the ethane molecules lie...

CINE: Comet INfrared Excitation

Science.gov (United States)

de Val-Borro, Miguel; Cordiner, Martin A.; Milam, Stefanie N.; Charnley, Steven B.

2017-08-01

CINE calculates infrared pumping efficiencies that can be applied to the most common molecules found in cometary comae such as water, hydrogen cyanide or methanol. One of the main mechanisms for molecular excitation in comets is the fluorescence by the solar radiation followed by radiative decay to the ground vibrational state. This command-line tool calculates the effective pumping rates for rotational levels in the ground vibrational state scaled by the heliocentric distance of the comet. Fluorescence coefficients are useful for modeling rotational emission lines observed in cometary spectra at sub-millimeter wavelengths. Combined with computational methods to solve the radiative transfer equations based, e.g., on the Monte Carlo algorithm, this model can retrieve production rates and rotational temperatures from the observed emission spectrum.

Modelling and Analysis of Automobile Vibration System Based on Fuzzy Theory under Different Road Excitation Information

Directory of Open Access Journals (Sweden)

Xue-wen Chen

2018-01-01

Full Text Available A fuzzy increment controller is designed aimed at the vibration system of automobile active suspension with seven degrees of freedom (DOF. For decreasing vibration, an active control force is acquired by created Proportion-Integration-Differentiation (PID controller. The controller’s parameters are adjusted by a fuzzy increment controller with self-modifying parameters functions, which adopts the deviation and its rate of change of the body’s vertical vibration velocity and the desired value in the position of the front and rear suspension as the input variables based on 49 fuzzy control rules. Adopting Simulink, the fuzzy increment controller is validated under different road excitation, such as the white noise input with four-wheel correlation in time-domain, the sinusoidal input, and the pulse input of C-grade road surface. The simulation results show that the proposed controller can reduce obviously the vehicle vibration compared to other independent control types in performance indexes, such as, the root mean square value of the body’s vertical vibration acceleration, pitching, and rolling angular acceleration.

Molecular vibration-rotation spectra starting from the Fues potential

International Nuclear Information System (INIS)

Ley Koo, E.

1976-01-01

The solution of Schroedinger's equation for the Fues potential is analyzed and compared with the corresponding problems for the Coulomb, harmonic oscillator and molecular potentials. These comparisons allow us to emphasize certain pedagogical, conceptual and computational advantages of the Fues potential which make it a favorable alternative as the starting point in the analysis of molecular vibration-rotation and in the determination of potential energy curves. (author)

a Study of Vibrational Mode Coupling in 2-FLUOROETHANOL and 1,2-DIFLUOROETHANE Using High-Resolution Infrared Spectroscopy.

Science.gov (United States)

Mork, Steven Wayne

High resolution infrared spectroscopy was used to examine intramolecular vibrational interactions in 2 -fluoroethanol (2FE) and 1,2-difluoroethane (DFE). A high resolution infrared spectrophotometer capable of better than 10 MHz spectral resolution was designed and constructed. The excitation source consists of three lasers: an argon-ion pumped dye laser which pumps a color -center laser. The infrared beam from the color-center laser is used to excite sample molecules which are rotationally and vibrationally cooled in a supersonic molecular beam. Rovibrational excitation of the sample molecules is detected by monitoring the kinetic energy of the molecular beam with a bolometer. The high resolution infrared spectrum of 2FE was collected and analyzed over the 2977-2990 cm^ {-1}^ectral region. This region contains the asymmetric CH stretch on the fluorinated carbon. The spectrum revealed extensive perturbations in the rotational fine structure. Analysis of these perturbations has provided a quantitative measure of selective vibrational mode coupling between the C-H stretch and its many neighboring dark vibrational modes. Interestingly, excitation of the C-H stretch is known to induce a photoisomerization reaction between 2FE's Gg^' and Tt conformers. Implications of the role of mode coupling in the reaction mechanism are also addressed. Similarly, the high resolution infrared spectrum of DFE was collected and analyzed over the 2978-2996 cm ^{-1}^ectral region. This region contains the symmetric combination of asymmetric C-H stretches in DFE. Perturbations in the rotational fine structure indicate vibrational mode coupling to a single dark vibrational state. The dark state is split by approximately 19 cm^{-1} due to tunneling between two identical gauche conformers. The coupling mechanism is largely anharmonic with a minor component of B/C-plane Coriolis coupling. Effects of centrifugal distortion along the molecular A-axis are also observed. The coupled vibrational

Cometary models - excitation of molecules at radio wavelengths and thermodynamics of the coma

International Nuclear Information System (INIS)

Crovisier, J.

1987-01-01

Models for molecular excitation under physical conditions of cometary atmospheres are obviously a requisite for interpreting radio spectroscopic observations of comets. A review of such models is presented. The prevailing excitation mechanism for the rotational lines of parent molecules is pumping of the fundamental vibrational bands by the solar infrared radiation field, followed by spontaneous decay; the molecular rotational population is then at fluorescence equilibrium. Another competing mechanism in the inner coma is thermal excitation by collisions. Its evaluation needs the knowledge of the coma kinetic temperature law, which up to now can only be achieved by modeling the coma thermodynamics. A review of cometary thermodynamical models is also given here, and the relations between such models and cometary molecular observations are discussed. 50 references

Electron-impact vibrational excitation of the hydroxyl radical in the nighttime upper atmosphere

Science.gov (United States)

Campbell, Laurence; Brunger, Michael J.

2018-02-01

Chemical processes produce vibrationally excited hydroxyl (OH) in a layer centred at an altitude of about 87 km in the Earth's atmosphere. Observations of this layer are used to deduce temperatures in the mesosphere and to observe the passage of atmospheric gravity waves. Due to the low densities and energies at night of electrons at the relevant altitude, it is not expected that electron-impact excitation of OH would be significant. However, there are unexplained characteristics of OH densities and radiative emissions that might be explained by electron impact. These are measurements of higher than expected densities of OH above 90 km and of emissions at higher energies that cannot be explained by the chemical production processes. This study simulates the role of electron impact in these processes, using theoretical cross sections for electron-impact excitation of OH. The simulations show that electron impact, even in a substantial aurora, cannot fully explain these phenomena. However, in the process of this investigation, apparent inconsistencies in the theoretical cross sections and reaction rates were found, indicating that measurements of electron-impact excitation of OH are needed to resolve these problems and scale the theoretical predictions to allow more accurate simulations.

Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach

International Nuclear Information System (INIS)

Morini, Filippo; Deleuze, Michael S.; Watanabe, Noboru; Takahashi, Masahiko

2015-01-01

The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A 1 symmetry on the 9a 1 momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing

Selective excitation of a vibrational level within the electronic ground state of a polyatomic molecule with ultra pulses

CSIR Research Space (South Africa)

de Clercq, L

2010-09-01

Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible...

Second European study conference on molecular low energy collisions (MOLEC II)

Energy Technology Data Exchange (ETDEWEB)

1978-01-01

The conference contained 52 papers on molecular low energy collisions including nonadiabatic transitions and excited states, vibrational and rotational energy transfer, chemical reactions, dissociation and ionization, general methods, potential surfaces, electronic excitation and excited states, inelastic scattering and anisotropic potentials, chemical reactions, and Van der Waals molecules. (JFP)

Synchronization of Two Non-Identical Coupled Exciters in a Non-Resonant Vibrating System of Linear Motion. Part II: Numeric Analysis

Directory of Open Access Journals (Sweden)

Chunyu Zhao

2009-01-01

Full Text Available The paper focuses on the quantitative analysis of the coupling dynamic characteristics of two non-identical exciters in a non-resonant vibrating system. The load torque of each motor consists of three items, including the torque of sine effect of phase angles, that of coupling sine effect and that of coupling cosine effect. The torque of frequency capture results from the torque of coupling cosine effect, which is equal to the product of the coupling kinetic energy, the coefficient of coupling cosine effect, and the sine of phase difference of two exciters. The motions of the system excited by two exciters in the same direction make phase difference close to π and that in opposite directions makes phase difference close to 0. Numerical results show that synchronous operation is stable when the dimensionless relative moments of inertia of two exciters are greater than zero and four times of their product is greater than the square of their coefficient of coupling cosine effect. The stability of the synchronous operation is only dependent on the structural parameters of the system, such as the mass ratios of two exciters to the vibrating system, and the ratio of the distance between an exciter and the centroid of the system to the equivalent radius of the system about its centroid.

Molecular approaches to solar energy conversion: the energetic cost of charge separation from molecular-excited states.

Science.gov (United States)

Durrant, James R

2013-08-13

This review starts with a brief overview of the technological potential of molecular-based solar cell technologies. It then goes on to focus on the core scientific challenge associated with using molecular light-absorbing materials for solar energy conversion, namely the separation of short-lived, molecular-excited states into sufficiently long-lived, energetic, separated charges capable of generating an external photocurrent. Comparisons are made between different molecular-based solar cell technologies, with particular focus on the function of dye-sensitized photoelectrochemical solar cells as well as parallels with the function of photosynthetic reaction centres. The core theme of this review is that generating charge carriers with sufficient lifetime and a high quantum yield from molecular-excited states comes at a significant energetic cost-such that the energy stored in these charge-separated states is typically substantially less than the energy of the initially generated excited state. The role of this energetic loss in limiting the efficiency of solar energy conversion by such devices is emphasized, and strategies to minimize this energy loss are compared and contrasted.

Intermediate-energy differential and integral cross sections for vibrational excitation in α-tetrahydrofurfuryl alcohol

International Nuclear Information System (INIS)

Duque, H. V.; Chiari, L.; Jones, D. B.; Pettifer, Z.; Silva, G. B. da; Limão-Vieira, P.; Blanco, F.; García, G.; White, R. D.; Lopes, M. C. A.; Brunger, M. J.

2014-01-01

Differential and integral cross section measurements, for incident electron energies in the 20–50 eV range, are reported for excitation of several composite vibrational modes in α-tetrahydrofurfuryl alcohol (THFA). Optimisation and frequency calculations, using GAUSSIAN 09 at the B3LYP/aug-cc-pVDZ level, were also undertaken for the two most abundant conformers of THFA, with results being reported for their respective mode classifications and excitation energies. Those calculations assisted us in the experimental assignments of the composite features observed in our measured energy loss spectra. There are, to the best of our knowledge, no other experimental or theoretical data currently available in the literature against which we can compare the present results

Intermediate-energy differential and integral cross sections for vibrational excitation in α-tetrahydrofurfuryl alcohol

Energy Technology Data Exchange (ETDEWEB)

Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Chiari, L.; Jones, D. B.; Pettifer, Z. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Silva, G. B. da [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Limão-Vieira, P. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Blanco, F. [Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, Madrid E-28040 (Spain); García, G. [Instituto de Física Fundamental, CSIC, Madrid E-28006 (Spain); White, R. D. [School of Engineering and Physical Sciences, James Cook University, Townsville, 4810 Queensland (Australia); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur (Malaysia)

2014-06-07

Differential and integral cross section measurements, for incident electron energies in the 20–50 eV range, are reported for excitation of several composite vibrational modes in α-tetrahydrofurfuryl alcohol (THFA). Optimisation and frequency calculations, using GAUSSIAN 09 at the B3LYP/aug-cc-pVDZ level, were also undertaken for the two most abundant conformers of THFA, with results being reported for their respective mode classifications and excitation energies. Those calculations assisted us in the experimental assignments of the composite features observed in our measured energy loss spectra. There are, to the best of our knowledge, no other experimental or theoretical data currently available in the literature against which we can compare the present results.

ESR measurement of the concentration of vibrationally excited hydrogen and deuterium molecules

International Nuclear Information System (INIS)

Gershenzon, Yu.M.; Ivanov, A.V.; Il'in, S.D.; Kucheryavyi, S.I.; Rozenshtein, V.B.

1988-01-01

A method is described for measuring the concentration of vibrationally excited H 2 and D 2 molecules using an ESR microwave spectrometer. The essence of the method is the titration of H 2 (v = 1) and D 2 (v = 1) with D and H atoms and measurement of the concentrations of the titration products H and D, respectively. Stoichiometric titration coefficients were determined in the form of proportionality coefficients between the titration signals Δ[H], Δ[D] and the concentrations of H 2 (v = 1), D 2 (v = 1)

Vibrational and Rotational Energy Relaxation in Liquids

DEFF Research Database (Denmark)

Petersen, Jakob

Vibrational and rotational energy relaxation in liquids are studied by means of computer simulations. As a precursor for studying vibrational energy relaxation of a solute molecule subsequent to the formation of a chemical bond, the validity of the classical Bersohn-Zewail model for describing......, the vibrational energy relaxation of I2 subsequent to photodissociation and recombination in CCl4 is studied using classical Molecular Dynamics simulations. The vibrational relaxation times and the time-dependent I-I pair distribution function are compared to new experimental results, and a qualitative agreement...... is found in both cases. Furthermore, the rotational energy relaxation of H2O in liquid water is studied via simulations and a power-and-work analysis. The mechanism of the energy transfer from the rotationally excited H2O molecule to its water neighbors is elucidated, i.e. the energy-accepting degrees...

Vibrational energy relaxation: proposed pathway of fast local chromatin denaturation

International Nuclear Information System (INIS)

Harder, D.; Greinert, R.

2002-01-01

The molecular mechanism responsible for the a component of exchange-type chromosome aberrations, of chromosome fragmentation and of reproductive cell death is one of the unsolved issues of radiation biology. Under review is whether vibrational energy relaxation in the constitutive biopolymers of chromatin, induced by inelastic energy deposition events and mediated via highly excited vibrational states, may provide a pathway of fast local chromatin denaturation, thereby producing the severe DNA lesion able to interact chemically with other, non-damaged chromatin. (author)

Sensitivity of molecular vibrational dynamics to energy exchange rate constants

International Nuclear Information System (INIS)

Billing, G D; Coletti, C; Kurnosov, A K; Napartovich, A P

2003-01-01

The sensitivity of molecular vibrational population dynamics, governing the CO laser operated in fundamental and overtone transitions, to vibration-to-vibration rate constants is investigated. With this aim, three rate constant sets have been used, differing in their completeness (i.e. accounting for single-quantum exchange only, or for multi-quantum exchange with a limited number of rate constants obtained by semiclassical calculations, and, finally, with an exhaustive set of rate constants including asymmetric exchange processes, as well) and in the employed interaction potential. The most complete set among these three is introduced in this paper. An existing earlier kinetic model was updated to include the latter new data. Comparison of data produced by kinetic modelling with the above mentioned sets of rate constants shows that the vibrational distribution function, and, in particular, the CO overtone laser characteristics, are very sensitive to the choice of the model. The most complete model predicts slower evolution of the vibrational distribution, in qualitative agreement with experiments

Electron-molecular cation reactive collisions: from channel mixing to competitive processes

International Nuclear Information System (INIS)

Motapon, O; Tamo, F O Waffeu; Backodissa, D; Chakrabarti, K; Mezei, J. Zs; Lique, F; Schneider, I F; Tudorache, D; Bultel, A; Tchang-Brillet, L; Dulieu, O; Tennyson, J; Wolf, A; Urbain, X

2011-01-01

The competition between dissociative recombination, vibrational excitation, and dissociative excitation of molecular cations in electron-impact collisions is discussed within the formalism of the Multichannel Quantum Defect Theory. Illustrative results are given for the HD + /HD and CO + /CO systems.

LAD Dissertation Prize Talk: Molecular Collisional Excitation in Astrophysical Environments

Science.gov (United States)

Walker, Kyle M.

2017-06-01

While molecular excitation calculations are vital in determining particle velocity distributions, internal state distributions, abundances, and ionization balance in gaseous environments, both theoretical calculations and experimental data for these processes are lacking. Reliable molecular collisional data with the most abundant species - H2, H, He, and electrons - are needed to probe material in astrophysical environments such as nebulae, molecular clouds, comets, and planetary atmospheres. However, excitation calculations with the main collider, H2, are computationally expensive and therefore various approximations are used to obtain unknown rate coefficients. The widely-accepted collider-mass scaling approach is flawed, and alternate scaling techniques based on physical and mathematical principles are presented here. The most up-to-date excitation data are used to model the chemical evolution of primordial species in the Recombination Era and produce accurate non-thermal spectra of the molecules H2+, HD, and H2 in a primordial cloud as it collapses into a first generation star.

On selection rules in vibrational and rotational molecular spectroscopy

International Nuclear Information System (INIS)

Guichardet, A.

1986-01-01

The aim of this work is a rigorous proof of the Selection Rules in Molecular Spectroscopy (Vibration and Rotation). To get this we give mathematically rigorous definitions of the (tensor) transition operators, in this case the electric dipole moment; this is done, firstly by considering the molecule as a set of point atomic kernels performing arbitrary motions, secondly by limiting ourselves either to infinitesimal vibration motions, or to arbitrary rotation motions. Then the selection rules follow from an abstract formulation of the Wigner-Eckart theorem. In a last paragraph we discuss the problem of separating vibration and rotation motions; very simple ideas from Differential Geometry, linked with the ''slice theorem'', allow us to define the relative speeds, the solid motions speeds, the Coriolis energies and the moving Eckart frames [fr

The dissociation of vibrationally excited CH3OSO radicals and their photolytic precursor, methoxysulfinyl chloride.

Science.gov (United States)

Alligood, Bridget W; Womack, Caroline C; Straus, Daniel B; Blase, Frances R; Butler, Laurie J

2011-05-21

The dissociation dynamics of methoxysulfinyl radicals generated from the photodissociation of CH(3)OS(O)Cl at 248 nm is investigated using both a crossed laser-molecular beam scattering apparatus and a velocity map imaging apparatus. There is evidence of only a single photodissociation channel of the precursor: S-Cl fission to produce Cl atoms and CH(3)OSO radicals. Some of the vibrationally excited CH(3)OSO radicals undergo subsequent dissociation to CH(3) + SO(2). The velocities of the detected CH(3) and SO(2) products show that the dissociation occurs via a transition state having a substantial barrier beyond the endoergicity; appropriately, the distribution of velocities imparted to these momentum-matched products is fit by a broad recoil kinetic energy distribution extending out to 24 kcal/mol in translational energy. Using 200 eV electron bombardment detection, we also detect the CH(3)OSO radicals that have too little internal energy to dissociate. These radicals are observed both at the parent CH(3)OSO(+) ion as well as at the CH(3)(+) and SO(2)(+) daughter ions; they are distinguished by virtue of the velocity imparted in the original photolytic step. The detected velocities of the stable radicals are roughly consistent with the calculated barriers (both at the CCSD(T) and G3B3 levels of theory) for the dissociation of CH(3)OSO to CH(3) + SO(2) when we account for the partitioning of internal energy between rotation and vibration as the CH(3)OSOCl precursor dissociates. © 2011 American Institute of Physics.

Mixed quantum-classical molecular dynamics study of the hydroxyl stretch in methanol/carbon-tetrachloride mixtures II: excited state hydrogen bonding structure and dynamics, infrared emission spectrum, and excited state lifetime.

Science.gov (United States)

Kwac, Kijeong; Geva, Eitan

2012-03-08

We present a mixed quantum-classical molecular dynamics study of the hydrogen-bonding structure and dynamics of a vibrationally excited hydroxyl stretch in methanol/carbon-tetrachloride mixtures. The adiabatic Hamiltonian of the quantum-mechanical hydroxyl is diagonalized on-the-fly to obtain the ground and first-excited adiabatic energy levels and wave functions which depend parametrically on the instantaneous configuration of the classical degrees of freedom. The dynamics of the classical degrees of freedom are determined by Hellmann-Feynman forces obtained by taking the expectation value of the force with respect to the ground or excited vibrational wave functions. Polarizable force fields are used which were previously shown to reproduce the experimental infrared absorption spectrum rather well, for different isotopomers and over a wide composition range [Kwac, K.; Geva, E. J. Phys. Chem. B 2011, 115, 9184]. We show that the agreement of the absorption spectra with experiment can be further improved by accounting for the dependence of the dipole moment derivatives on the configuration of the classical degrees of freedom. We find that the propensity of a methanol molecule to form hydrogen bonds increases upon photoexcitation of its hydroxyl stretch, thereby leading to a sizable red-shift of the corresponding emission spectrum relative to the absorption spectrum. Treating the relaxation from the first excited to the ground state as a nonadiabatic process, and calculating its rate within the framework of Fermi's golden rule and the harmonic-Schofield quantum correction factor, we were able to predict a lifetime which is of the same order of magnitude as the experimental value. The experimental dependence of the lifetime on the transition frequency is also reproduced. Nonlinear mapping relations between the hydroxyl transition frequency and bond length in the excited state and the electric field along the hydroxyl bond axis are established. These mapping relations

Ozone kinetics in low-pressure discharges: vibrationally excited ozone and molecule formation on surfaces

Science.gov (United States)

Marinov, Daniil; Guerra, Vasco; Guaitella, Olivier; Booth, Jean-Paul; Rousseau, Antoine

2013-10-01

A combined experimental and modeling investigation of the ozone kinetics in the afterglow of pulsed direct current discharges in oxygen is carried out. The discharge is generated in a cylindrical silica tube of radius 1 cm, with short pulse durations between 0.5 and 2 ms, pressures in the range 1-5 Torr and discharge currents ˜40-120 mA. Time-resolved absolute concentrations of ground-state atoms and ozone molecules were measured simultaneously in situ, by two-photon absorption laser-induced fluorescence and ultraviolet absorption, respectively. The experiments were complemented by a self-consistent model developed to interpret the results and, in particular, to evaluate the roles of vibrationally excited ozone and of ozone formation on surfaces. It is found that vibrationally excited ozone, O_3^{*} , plays an important role in the ozone kinetics, leading to a decrease in the ozone concentration and an increase in its formation time. In turn, the kinetics of O_3^{*} is strongly coupled with those of atomic oxygen and O2(a 1Δg) metastables. Ozone formation at the wall does not contribute significantly to the total ozone production under the present conditions. Upper limits for the effective heterogeneous recombination probability of O atoms into ozone are established.

Ozone kinetics in low-pressure discharges: vibrationally excited ozone and molecule formation on surfaces

International Nuclear Information System (INIS)

Marinov, Daniil; Guaitella, Olivier; Booth, Jean-Paul; Rousseau, Antoine; Guerra, Vasco

2013-01-01

A combined experimental and modeling investigation of the ozone kinetics in the afterglow of pulsed direct current discharges in oxygen is carried out. The discharge is generated in a cylindrical silica tube of radius 1 cm, with short pulse durations between 0.5 and 2 ms, pressures in the range 1–5 Torr and discharge currents ∼40–120 mA. Time-resolved absolute concentrations of ground-state atoms and ozone molecules were measured simultaneously in situ, by two-photon absorption laser-induced fluorescence and ultraviolet absorption, respectively. The experiments were complemented by a self-consistent model developed to interpret the results and, in particular, to evaluate the roles of vibrationally excited ozone and of ozone formation on surfaces. It is found that vibrationally excited ozone, O 3 * , plays an important role in the ozone kinetics, leading to a decrease in the ozone concentration and an increase in its formation time. In turn, the kinetics of O 3 * is strongly coupled with those of atomic oxygen and O 2 (a 1 Δ g ) metastables. Ozone formation at the wall does not contribute significantly to the total ozone production under the present conditions. Upper limits for the effective heterogeneous recombination probability of O atoms into ozone are established. (paper)

Group-theoretical and topological analysis of localized rotation-vibration states

International Nuclear Information System (INIS)

Sadovskii, D.A.; Zhilinskii, B.I.

1993-01-01

A general scheme of qualitative analysis is applied to molecular rovibrational problems. The classical-quantum correspondence provides a description of different classes of localized quantum rotation-vibration states associated with localized classical motion. A description of qualitative features, such as localized motion, and of qualitative changes, such as localization phenomena, is based on the concept of the simplest Hamiltonian. It uses only the topological properties of the compact reduced phase space and the action of the symmetry group on this space. The qualitative changes of the simplest Hamiltonian are analyzed as bifurcations caused by rotational or vibrational excitation. The relation between the stationary points of the classical Hamiltonian function on the reduced phase space and the principal periodic trajectories in the coordinate space is analyzed for vibrational Hamiltonians. In particular, the relation between the nonlinear normal modes, proposed by Montaldi, Roberts, and Stewart [Philos. Trans. R. Soc. London, Ser. A 325, 237 (1988)], and normal- and local-mode models widely used in molecular physics is discussed. Along with a general consideration of localized rotational and vibrational states a more detailed analysis of the vibrational dynamics of an X 3 molecule with the D 3h symmetry, such as the H 3 + molecular ion, is given

Laser selective cutting of biological tissues by impulsive heat deposition through ultrafast vibrational excitations.

Science.gov (United States)

Franjic, Kresimir; Cowan, Michael L; Kraemer, Darren; Miller, R J Dwayne

2009-12-07

Mechanical and thermodynamic responses of biomaterials after impulsive heat deposition through vibrational excitations (IHDVE) are investigated and discussed. Specifically, we demonstrate highly efficient ablation of healthy tooth enamel using 55 ps infrared laser pulses tuned to the vibrational transition of interstitial water and hydroxyapatite around 2.95 microm. The peak intensity at 13 GW/cm(2) was well below the plasma generation threshold and the applied fluence 0.75 J/cm(2) was significantly smaller than the typical ablation thresholds observed with nanosecond and microsecond pulses from Er:YAG lasers operating at the same wavelength. The ablation was performed without adding any superficial water layer at the enamel surface. The total energy deposited per ablated volume was several times smaller than previously reported for non-resonant ultrafast plasma driven ablation with similar pulse durations. No micro-cracking of the ablated surface was observed with a scanning electron microscope. The highly efficient ablation is attributed to an enhanced photomechanical effect due to ultrafast vibrational relaxation into heat and the scattering of powerful ultrafast acoustic transients with random phases off the mesoscopic heterogeneous tissue structures.

Self-Consistent Optimization of Excited States within Density-Functional Tight-Binding.

Science.gov (United States)

Kowalczyk, Tim; Le, Khoa; Irle, Stephan

2016-01-12

We present an implementation of energies and gradients for the ΔDFTB method, an analogue of Δ-self-consistent-field density functional theory (ΔSCF) within density-functional tight-binding, for the lowest singlet excited state of closed-shell molecules. Benchmarks of ΔDFTB excitation energies, optimized geometries, Stokes shifts, and vibrational frequencies reveal that ΔDFTB provides a qualitatively correct description of changes in molecular geometries and vibrational frequencies due to excited-state relaxation. The accuracy of ΔDFTB Stokes shifts is comparable to that of ΔSCF-DFT, and ΔDFTB performs similarly to ΔSCF with the PBE functional for vertical excitation energies of larger chromophores where the need for efficient excited-state methods is most urgent. We provide some justification for the use of an excited-state reference density in the DFTB expansion of the electronic energy and demonstrate that ΔDFTB preserves many of the properties of its parent ΔSCF approach. This implementation fills an important gap in the extended framework of DFTB, where access to excited states has been limited to the time-dependent linear-response approach, and affords access to rapid exploration of a valuable class of excited-state potential energy surfaces.

Experimental determination of vibrational cross sections for diatomic molecules

International Nuclear Information System (INIS)

Noqueira, J.C.; Iga, I.; Lee Mu Tao; Lopes, M.C.A.; Almeida, D.P. de

1988-01-01

To obtain inelastic differential cross sections from electronic and vibrational molecular excitations by electron impact, it was constructed a new spectrometer to operate in the energy range from 100 to 500 eV. The deceleration lenses as well as the analyser were tested for nitrogen molecule and 350 eV electrons. (A.C.A.S.) [pt

Response of the rf-extraction-wing balcony and floor, and the storage ring to forced and ambient vibration excitation and coupling to tunnel/basemat

International Nuclear Information System (INIS)

Jendrzejczyk, J.A.; Wambsganss, M.W.; Smith, R.K.; Rosas-Velez, P.

1993-08-01

To ensure successful operation of the APS, vibration of the storage ring quadrupole magnets must be limited to very low levels for frequencies >10 Hz. There will be many sources of vibration, such as pumps, fans, compressors, generators, and other rotating and reciprocating machinery when the APS is operational. In general, such vibration sources are isolated from the structural components and base foundations by vibration dampers and isolators. Pumps are typically mounted on seismic isolators, which are massive bases with response frequencies of <10 Hz, and fans are mounted with elastic-type isolators to minimize vibration coupling. The attenuation of expansion/isolation joints is a very important factor in predicting the response of the storage ring basemat to the various excitation sources. Several 75-hp pumps are located on the balcony of the rf extraction wing, which is close to the storage ring basemat. The pumps per se may prove to be a vibration excitation source of concern. Additional pumps will be placed in the RF extraction building and could add to the vibration levels. If the dynamic unbalance force of the pump motor, and the efficiency of the associated expansion joints were known, one could predict the response of the storage ring basemat. This information would also be useful in determining the placement of additional pumps. This report discusses vibration tests and measurements that were performed on July 28, 1993, in the rf extraction building. The purpose of the investigation was to study the efficiency of two specific expansion joints: (1) the joint that separates a structural column pad from the extraction wing floor, and (2) the joint that separates the extraction wing floor from the roof of the storage ring tunnel. A small electrodynamic exciter, with a maximum RMS force output of ∼0.5 lb at the frequencies of interest, was used

The role of vibrationally excited nitrogen and oxygen in the ionosphere over Millstone Hill during 16-23 March, 1990

Directory of Open Access Journals (Sweden)

A. V. Pavlov

2000-08-01

Full Text Available We present a comparison of the observed behavior of the F region ionosphere over Millstone Hill during the geomagnetically quiet and storm period on 16-23 March, 1990, with numerical model calculations from the time-dependent mathematical model of the Earth's ionosphere and plasmasphere. The effects of vibrationally excited N2(v and O2(v on the electron density and temperature are studied using the N2(v and O2(v Boltzmann and non-Boltzmann distribution assumptions. The deviations from the Boltzmann distribution for the first five vibrational levels of N2(v and O2(v were calculated. The present study suggests that these deviations are not significant at vibrational levels v = 1 and 2, and the calculated distributions of N2(v and O2(v are highly non-Boltzmann at vibrational levels v > 2. The N2(v and O2(v non-Boltzmann distribution assumption leads to the decrease of the calculated daytime NmF2 up to a factor of 1.44 (maximum value in comparison with the N2(v and O2(v Boltzmann distribution assumption. The resulting effects of N2(v > 0 and O2(v > 0 on the NmF2 is the decrease of the calculated daytime NmF2 up to a factor of 2.8 (maximum value for Boltzmann populations of N2(v and O2(v and up to a factor of 3.5 (maximum value for non-Boltzmann populations of N2(v and O2(v . This decrease in electron density results in the increase of the calculated daytime electron temperature up to about 1040-1410 K (maximum value at the F2 peak altitude giving closer agreement between the measured and modeled electron temperatures. Both the daytime and nighttime densities are not reproduced by the model without N2(v > 0 and O2(v > 0 , and inclusion of vibrationally excited N2 and O2 brings the model and data into better agreement. The effects of vibrationally excited O2 and N2 on the electron density and temperature are most pronounced during daytime.Key words: Ionosphere (ion chemistry and composition; ionosphere-atmosphere interactions; ionospheric disturbances

Characteristic molecular vibrations of adenosine receptor ligands.

Science.gov (United States)

Chee, Hyun Keun; Yang, Jin-San; Joung, Je-Gun; Zhang, Byoung-Tak; Oh, S June

2015-02-13

Although the regulation of membrane receptor activation is known to be crucial for molecular signal transduction, the molecular mechanism underlying receptor activation is not fully elucidated. Here we study the physicochemical nature of membrane receptor behavior by investigating the characteristic molecular vibrations of receptor ligands using computational chemistry and informatics methods. By using information gain, t-tests, and support vector machines, we have identified highly informative features of adenosine receptor (AdoR) ligand and corresponding functional amino acid residues such as Asn (6.55) of AdoR that has informative significance and is indispensable for ligand recognition of AdoRs. These findings may provide new perspectives and insights into the fundamental mechanism of class A G protein-coupled receptor activation. Copyright © 2015 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

Science.gov (United States)

Srivastava, Santosh K.; Singh, Vipin B.

2013-11-01

Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks.

The Vibration Analysis of Tube Bundles Induced by Fluid Elastic Excitation in Shell Side of Heat Exchanger

Science.gov (United States)

Bao, Minle; Wang, Lu; Li, Wenyao; Gao, Tianze

2017-09-01

Fluid elastic excitation in shell side of heat exchanger was deduced theoretically in this paper. Model foundation was completed by using Pro / Engineer software. The finite element model was constructed and imported into the FLUENT module. The flow field simulation adopted the dynamic mesh model, RNG k-ε model and no-slip boundary conditions. Analysing different positions vibration of tube bundles by selecting three regions in shell side of heat exchanger. The results show that heat exchanger tube bundles at the inlet of the shell side are more likely to be failure due to fluid induced vibration.

Influence analysis of electronically and vibrationally excited particles on the ignition of methane and hydrogen under the conditions of a gas turbine engine

Science.gov (United States)

Deminskii, M. A.; Konina, K. M.; Potapkin, B. V.

2018-03-01

The vibronic and electronic energy relaxation phenomena in the specific conditions of a gas turbine engine were investigated in this paper. The plasma-chemical mechanism has been augmented with the results of recent investigations of the processes that involve electronically and vibrationally excited species. The updated mechanism was employed for the computer simulation of plasma-assisted combustion of hydrogen-air and methane-air mixtures under high pressure and in the range of initial temperatures T  =  500-900 K. The updated mechanism was verified using the experimental data. The influence of electronically excited nitrogen on the ignition delay time was analyzed. The rate coefficient of the vibration-vibration exchange between N2 and HO2 was calculated as well as the rate coefficient of HO2 decomposition.

An Experimental Validated Control Strategy of Maglev Vehicle-Bridge Self-Excited Vibration

Directory of Open Access Journals (Sweden)

Lianchun Wang

2017-01-01

Full Text Available This study discusses an experimentally validated control strategy of maglev vehicle-bridge vibration, which degrades the stability of the suspension control, deteriorates the ride comfort, and limits the cost of the magnetic levitation system. First, a comparison between the current-loop and magnetic flux feedback is carried out and a minimum model including flexible bridge and electromagnetic levitation system is proposed. Then, advantages and disadvantages of the traditional feedback architecture with the displacement feedback of electromagnet yE and bridge yB in pairs are explored. The results indicate that removing the feedback of the bridge’s displacement yB from the pairs (yE − yB measured by the eddy-current sensor is beneficial for the passivity of the levitation system and the control of the self-excited vibration. In this situation, the signal acquisition of the electromagnet’s displacement yE is discussed for the engineering application. Finally, to validate the effectiveness of the aforementioned control strategy, numerical validations are carried out and the experimental data are provided and analyzed.

Molecular docking, TG/DTA, molecular structure, harmonic vibrational frequencies, natural bond orbital and TD-DFT analysis of diphenyl carbonate by DFT approach

Science.gov (United States)

Xavier, S.; Periandy, S.; Carthigayan, K.; Sebastian, S.

2016-12-01

Vibrational spectral analysis of Diphenyl Carbonate (DPC) is carried out by using FT-IR and FT-Raman spectroscopic techniques. It is found that all vibrational modes are in the expected region. Gaussian computational calculations were performed using B3LYP method with 6-311++G (d, p) basis set. The computed geometric parameters are in good agreement with XRD data. The observation shows that the structure of the carbonate group is unsymmetrical by ∼5° due to the attachment of the two phenyl rings. The stability of the molecule arising from hyperconjugative interaction and charge delocalization are analyzed by Natural Bond Orbital (NBO) study and the results show the lone pair transition has higher stabilization energy compared to all other. The 1H and 13C NMR chemical shifts are calculated using the Gauge-Including Atomic Orbital (GIAO) method with B3LYP/6-311++G (d, p) method. The chemical shifts computed theoretically go very closer to the experimental results. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies and Molecular electrostatic potential (MEP) exhibit the high reactivity nature of the molecule. The non-linear optical property of the DPC molecule predicted theoretically found to be good candidate for NLO material. TG/DTA analysis was made and decomposition of the molecule with respect to the temperature was studied. DPC having the anthelmintic activity is docked in the Hemoglobin of Fasciola hepatica protein. The DPC has been screened to antimicrobial activity and found to exhibit antibacterial effects.

Influence of delayed excitation on vibrations of turbine blades couple

Directory of Open Access Journals (Sweden)

Půst L.

2013-06-01

Full Text Available In the presented paper, the computational model of the turbine blade couple is investigated with the main attention to the influence two harmonic excitation forces, having the same frequency and amplitude but with moderate delay in time. Time delay between the exciting harmonic forces depends on the revolutions of bladed disk, on the number of blades on a rotating disk and on the number of stator blades. The reduction of resonance vibrations realized by means of dry friction between the shroud blade-heads increases roughly proportional to the difference of stator and rotor blade-numbers and also to the magnitude of dry friction force. From the analysis of blade couple with direct contact it was proved that the increase of friction forces causes decrease of resonance peaks, but the influence of elastic micro-deformations in the contact surfaces (modeled e.g. by the modified Coulomb dry friction law is rather small. Analysis of a blade couple with a friction element shows that the lower number of stator blades has negligible influence on the amplitudes of both blades, but decreases amplitudes of the friction element oscillations. Similarly the increase of friction forces causes a decrease of resonance peaks, but an increase of friction element amplitudes.

Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

International Nuclear Information System (INIS)

Clabo, D.A. Jr.

1987-04-01

Inclusion of the anharmonicity normal mode vibrations [i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface] is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules

Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

Energy Technology Data Exchange (ETDEWEB)

Clabo, D.A. Jr.

1987-04-01

Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.

Vibrational relaxation and energy transfer of matrix isolated HCl and DCl

Energy Technology Data Exchange (ETDEWEB)

Wiesenfeld, J.M.

1977-12-01

Vibrational kinetic and spectroscopic studies have been performed on matrix-isolated HCl and DCl between 9 and 20 K. Vibrational relaxation rates for v = 2 and v = 1 were measured by a tunable infrared laser-induced, time-resolved fluorescence technique. In an Ar matrix, vibrational decay times are faster than radiative and it is found that HCl relaxes about 35 times more rapidly than CCl, in spite of the fact that HCl must transfer more energy to the lattice than DCl. This result is explained by postulating that the rate-determining step for vibrational relaxation produces a highly rotationally excited guest in a V yield R step; rotational relaxation into lattice phonons follows rapidly. HCl v = 1, but not v = 2, excitation rapidly diffuses through the sample by a resonant dipole-dipole vibrational energy transfer process. Molecular complexes, and in particular the HCl dimer, relax too rapidly for direct observation, less than or approximately 1 ..mu..s, and act as energy sinks in the energy diffusion process. The temperature dependence for all these processes is weak--less than a factor of two between 9 and 20 K. Vibrational relaxation of HCl in N/sub 2/ and O/sub 2/ matrices is unobservable, presumably due to rapid V yield V transfer to the host. A V yield R binary collision model for relaxation in solids is successful in explaining the HCl(DCl)/Ar results as well as results of other experimenters. The model considers relaxation to be the result of ''collisions'' due to molecular motion in quantized lattice normal modes--gas phase potential parameters can fit the matrix kinetic data.

Vibrational relaxation and energy transfer of matrix isolated HCl and DCl

International Nuclear Information System (INIS)

Wiesenfeld, J.M.

1977-12-01

Vibrational kinetic and spectroscopic studies have been performed on matrix-isolated HCl and DCl between 9 and 20 K. Vibrational relaxation rates for v = 2 and v = 1 were measured by a tunable infrared laser-induced, time-resolved fluorescence technique. In an Ar matrix, vibrational decay times are faster than radiative and it is found that HCl relaxes about 35 times more rapidly than CCl, in spite of the fact that HCl must transfer more energy to the lattice than DCl. This result is explained by postulating that the rate-determining step for vibrational relaxation produces a highly rotationally excited guest in a V yield R step; rotational relaxation into lattice phonons follows rapidly. HCl v = 1, but not v = 2, excitation rapidly diffuses through the sample by a resonant dipole-dipole vibrational energy transfer process. Molecular complexes, and in particular the HCl dimer, relax too rapidly for direct observation, less than or approximately 1 μs, and act as energy sinks in the energy diffusion process. The temperature dependence for all these processes is weak--less than a factor of two between 9 and 20 K. Vibrational relaxation of HCl in N 2 and O 2 matrices is unobservable, presumably due to rapid V yield V transfer to the host. A V yield R binary collision model for relaxation in solids is successful in explaining the HCl(DCl)/Ar results as well as results of other experimenters. The model considers relaxation to be the result of ''collisions'' due to molecular motion in quantized lattice normal modes--gas phase potential parameters can fit the matrix kinetic data

State-to-state time-of-flight measurements of NO scattering from Au(111): direct observation of translation-to-vibration coupling in electronically nonadiabatic energy transfer.

Science.gov (United States)

Golibrzuch, Kai; Shirhatti, Pranav R; Altschäffel, Jan; Rahinov, Igor; Auerbach, Daniel J; Wodtke, Alec M; Bartels, Christof

2013-09-12

Translational motion is believed to be a spectator degree of freedom in electronically nonadiabatic vibrational energy transfer between molecules and metal surfaces, but the experimental evidence available to support this view is limited. In this work, we have experimentally determined the translational inelasticity in collisions of NO molecules with a single-crystal Au(111) surface-a system with strong electronic nonadiabaticity. State-to-state molecular beam surface scattering was combined with an IR-UV double resonance scheme to obtain high-resolution time-of-flight data. The measurements include vibrationally elastic collisions (v = 3→3, 2→2) as well as collisions where one or two quanta of molecular vibration are excited (2→3, 2→4) or de-excited (2→1, 3→2, 3→1). In addition, we have carried out comprehensive measurements of the effects of rotational excitation on the translational energy of the scattered molecules. We find that under all conditions of this work, the NO molecules lose a large fraction (∼0.45) of their incidence translational energy to the surface. Those molecules that undergo vibrational excitation (relaxation) during the collision recoil slightly slower (faster) than vibrationally elastically scattered molecules. The amount of translational energy change depends on the surface temperature. The translation-to-rotation coupling, which is well-known for v = 0→0 collisions, is found to be significantly weaker for vibrationally inelastic than elastic channels. Our results clearly show that the spectator view of the translational motion in electronically nonadiabatic vibrational energy transfer between NO and Au(111) is only approximately correct.

The influence of molecular rotation on vibration--translation energy transfer

International Nuclear Information System (INIS)

McKenzie, R.L.

1977-01-01

The role of molecular rotations in the exchange of vibrational and translational energy is investigated for collisions between anharmonic diatomic molecules and structureless atoms. A three-dimensional, semiclassical, impact parameter description is applied with emphasis directed towards the influence of rotational coupling on the net rate of vibrational energy transfer summed over all final rotational states. These results are then related to the predictions of an equivalent collinear collision model, and their comparison allows an evaluation of the collinear approximation. The mechanisms of vibrational energy transfer including rotational transitions are shown to be separable into three classes, with the molecules belonging to each class identified first and foremost by their ratio of fundamental vibrational and rotational frequencies, ω/sub e//B/sub e/, and second by the proximity of their initial state to a near-resonant vibration--rotation transition with a small change in angular momentum. While the dynamics of molecules with ω/sub e//B/sub e/ ratios that are comparable to the range of angular momentum transitions having strong coupling are found to require a complete three-dimensional description, the rates of vibrational energy transfer in molecules with large ω/sub e//B/sub e/ ratios appear to be well approximated by a collinear collision model

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate

Science.gov (United States)

Suresh, D. M.; Amalanathan, M.; Hubert Joe, I.; Bena Jothy, V.; Diao, Yun-Peng

2014-09-01

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule.

Effect of electron-vibration interactions on the thermoelectric efficiency of molecular junctions.

Science.gov (United States)

Hsu, Bailey C; Chiang, Chi-Wei; Chen, Yu-Chang

2012-07-11

From first-principles approaches, we investigate the thermoelectric efficiency of a molecular junction where a benzene molecule is connected directly to the platinum electrodes. We calculate the thermoelectric figure of merit ZT in the presence of electron-vibration interactions with and without local heating under two scenarios: linear response and finite bias regimes. In the linear response regime, ZT saturates around the electrode temperature T(e) = 25 K in the elastic case, while in the inelastic case we observe a non-saturated and a much larger ZT beyond T(e) = 25 K attributed to the tail of the Fermi-Dirac distribution. In the finite bias regime, the inelastic effects reveal the signatures of the molecular vibrations in the low-temperature regime. The normal modes exhibiting structures in the inelastic profile are characterized by large components of atomic vibrations along the current density direction on top of each individual atom. In all cases, the inclusion of local heating leads to a higher wire temperature T(w) and thus magnifies further the influence of the electron-vibration interactions due to the increased number of local phonons.

Determination of excitation temperature and vibrational temperature of the N{sub 2}(C {sup 3}{pi}{sub u}, {nu}') state in Ne-N{sub 2} RF discharges

Energy Technology Data Exchange (ETDEWEB)

Rehman, N U; Naveed, M A; Zakaullah, M [Department of Physics, Quaid-i-Azam University, 45320 Islamabad (Pakistan); Khan, F U [Department of Physics, Gomal University D.I. Khan (Pakistan)

2008-05-01

Optical emission spectroscopy is used to investigate the effect of neon mixing on the excitation and vibrational temperatures of the second positive system in nitrogen plasma generated by a 13.56 MHz RF generator. The excitation temperature is determined from Ne I line intensities, using Boltzmann's plot. The overpopulation of the levels of the N{sub 2} (C {sup 3}{pi}{sub u}, {nu}') states with neon mixing are monitored by measuring the emission intensities of the second positive system of nitrogen molecules. The vibrational temperature is calculated for the sequence {delta}{nu} = -2, with the assumption that it follows Boltzmann's distribution. But due to overpopulation of levels, e.g. 1, 4, a linearization process was employed for such distributions allowing us to calculate the vibrational temperature of the N{sub 2} (C {sup 3}{pi}{sub u}, {nu}') state. It is found that the excitation temperature as well as the vibrational temperature of the second positive system can be raised significantly by mixing neon with nitrogen plasma. It is also found that the vibrational temperature increases with power and pressure up to 0.5 mbar.

Localized excitations and the geometry of the 1nπ* excited states of pyrazine

International Nuclear Information System (INIS)

Kleier, D.A.; Martin, R.L.; Wadt, W.R.; Moomaw, W.R.

1982-01-01

Previous theoretical work has shown that the lowest excited singlet state of pyrazine, the π* 1 B 3 u state, is best described in terms of interacting excitations localized on each nitrogen. The present work refines the localized excitation model and considers its implications for the geometry of the 1 B 3 u state. Hartree-Fock calculations show that the best single configuration description of the nπ* state has broken ( 1 B 1 ) symmetry with the excitation strongly localized at one end of the molcule. If the symmetry-restricted hf result is used for reference, this localization describes an important correlation effect. The excited-state geometry was probed using configuration interaction wave functions based on the symmetry-restricted orbitals, as well as properly symmetrized ''valance-bond'' wave functions based on the broken symmetry solutions. Both descriptions lead to a very flat potential for a b/sub 1u/ vibrational mode. This mode reduces the molecular geometry from D/sub 2h/ to C/sub 2v/. We present spectroscopic evidence of our own and of other workers which is consistent with such a flat potential

Excited state dynamics & optical control of molecular motors

Science.gov (United States)

Wiley, Ted; Sension, Roseanne

2014-03-01

Chiral overcrowded alkenes are likely candidates for light driven rotary molecular motors. At their core, these molecular motors are based on the chromophore stilbene, undergoing ultrafast cis/trans photoisomerization about their central double bond. Unlike stilbene, the photochemistry of molecular motors proceeds in one direction only. This unidirectional rotation is a result of helicity in the molecule induced by steric hindrance. However, the steric hindrance which ensures unidirectional excited state rotation, has the unfortunate consequence of producing large ground state barriers which dramatically decrease the overall rate of rotation. These molecular scale ultrafast motors have only recently been studied by ultrafast spectroscopy. Our lab has studied the photochemistry and photophysics of a ``first generation'' molecular motor with UV-visible transient absorption spectroscopy. We hope to use optical pulse shaping to enhance the efficiency and turnover rate of these molecular motors.

Integral cross sections for electron impact excitation of vibrational and electronic states in phenol

Energy Technology Data Exchange (ETDEWEB)

Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-330 Juiz de Fora, Minas Gerais (Brazil); Blanco, F. [Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, 28040 Madrid (Spain); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); Ratnavelu, K. [Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); Brunger, M. J., E-mail: Michael.Brunger@flinders.edu.au [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia)

2015-05-21

We report on measurements of integral cross sections (ICSs) for electron impact excitation of a series of composite vibrational modes and electronic-states in phenol, where the energy range of those experiments was 15–250 eV. There are currently no other results against which we can directly compare those measured data. We also report results from our independent atom model with screened additivity rule correction computations, namely, for the inelastic ICS (all discrete electronic states and neutral dissociation) and the total ionisation ICS. In addition, for the relevant dipole-allowed excited electronic states, we also report f-scaled Born-level and energy-corrected and f-scaled Born-level (BEf-scaled) ICS. Where possible, our measured and calculated ICSs are compared against one another with the general level of accord between them being satisfactory to within the measurement uncertainties.

Effects of real and sham whole-body mechanical vibration on spinal excitability at rest and during muscle contraction

NARCIS (Netherlands)

Hortobagyi, T.; Rider, P.; DeVita, P.

2014-01-01

We examined the effects of whole-body mechanical vibration (WBV) on indices of motoneuronal excitability at rest and during muscle contraction in healthy humans. Real and sham WBV at 30Hz had no effect on reflexes measured during muscle contraction. Real WBV at 30 and 50Hz depressed the H-reflex

Vibrational and electronic excitation of hexatriacontane thin films by low energy electron impact

International Nuclear Information System (INIS)

Vilar, M.R.; Schott, M.; Pfluger, P.

1990-01-01

Thin polycrystalline films of hexatriacontane (HTC) were irradiated with low energy (E=0.5--15 eV) electrons, and off-specular backscattered electron spectra were measured. Below E∼7 eV, single and multiple vibrational excitations only are observed, which relax the electrons down to the bottom of the HTC conduction band. Due to the negative electron affinity of HTC, thermal electrons are emitted into vacuum. Structure in the backscattered electron current at kinetic energies about 1.5 and 4 eV are associated to conduction band density of states. Above E∼7 eV, the dominant losses correspond to electronic excitations, excitons, or above a threshold (energy of the electron inside the HTC film) at 9.2±0.1 eV, electron--hole pair generation. The latter process is very efficient and reaches a yield of the order of one ∼11 eV. Evidence for chemical reaction above E∼4 eV is observed

Small-scale structure and chemical differentiation in the central region of the Sagittarius B2 molecular cloud

International Nuclear Information System (INIS)

Goldsmith, P.F.; Snell, R.L.; Hasegawa, T.; Ukita, N.; Nobeyama Radio Observatory, Minamimaki, Japan)

1987-01-01

Fifteen arcsec angular resolution observations of a number of molecular species in the center of the Sgr B2 molecular cloud, including HC3N in the ground and v7 = 1 vibrational states, SO, OCS,l and HNCO, have been performed. Emission from HC3N is fairly uniformly distributed over the region studied; SO and OCS have a spatially extended component but are strongly centrally peaked. HNCO and vibrationally excited HC 3 N emission are essentially restricted to a very small region around the center of activity in the north. The difference between the spatial distributions are attributed to variation in the chemical abundances of the various clumps. The excitation requirements of the vibrationally excited HC 3 N imply the presence of dust and gas at high temperatures. The results further heighten the apparent contradiction presented by the lack of infrared emission from this source. 53 references

First-principles studies of PETN molecular crystal vibrational frequencies under high pressure

Science.gov (United States)

Perger, Warren; Zhao, Jijun

2005-07-01

The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The pressure-induced shift of the vibrational frequencies will be presented and compared with experiment. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used.

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide

Science.gov (United States)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2013-09-01

In the present work, the experimental and theoretical vibrational spectra of 4-chlorobenzothioamide were investigated. The FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of 4-chlorobenzothioamide in the solid phase were recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared and Raman intensities of the title molecule in the ground state were calculated using ab initio Hartree-Fock and density functional theory (B3LYP) methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and the theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 4-chlorobenzothioamide was also simulated to evaluate the effect of intermolecular hydrogen bonding on the vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while the in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯S hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

Evolution of disturbances in the shock layer on a flat plate in the flow of a mixture of vibrationally excited gases

Science.gov (United States)

Kirilovskiy, S. V.; Poplavskaya, T. V.; Tsyryulnikov, I. S.; Maslov, A. A.

2017-05-01

The results of the numerical and experimental investigations of the evolution of the disturbances in a hypersonic shock layer on a flat plate streamlined by a flow of the mixture of vibrationally excited gases are presented. The experimental study was conducted in the hot-shot high-enthalpy wind tunnel IT-302 of the ITAM SB RAS. The numerical simulation was carried out with the aid of the ANSYS Fluent package using the solution of the unsteady two-dimensional Navier-Stokes equations with the incorporation of the user-created modules and enabling the consideration of the vibrational non-equilibrium of the carbon dioxide molecules within the framework of the model of the two-temperature aerodynamics. It was obtained that an increase in the carbon dioxide concentration in the mixture with air leads to a reduction of the intensity of pressure disturbances on the surface. The efficiency (up to 20 %) of the method of sound absorbing coatings in the vibrationally excited flows of the mixture of the carbon dioxide and air has been shown.

Construction of Vibronic Diabatic Hamiltonian for Excited-State Electron and Energy Transfer Processes.

Science.gov (United States)

Xie, Yu; Jiang, Shengshi; Zheng, Jie; Lan, Zhenggang

2017-12-21

Photoinduced excited-state electron and energy transfer processes are crucial in biological photoharvesting systems and organic photovoltaic devices. We discuss the construction of a diabatic vibronic Hamiltonian for the proper treatment of these processes involving the projection approach acting on both electronic wave functions and vibrational modes. In the electronic part, the wave function projection approach is used to construct the diabatic Hamiltonian in which both local excited states and charge-transfer states are included on the same footing. For the vibrational degrees of freedom, the vibronic couplings in the diabatic Hamiltonian are obtained in the basis of the pseudonormal modes localized on each monomer site by applying delocalized-to-localized mode projection. This systematic approach allows us to construct the vibronic diabatic Hamiltonian in molecular aggregates.

Molecular deuterium behaviour in tungsten divertor on JET

Energy Technology Data Exchange (ETDEWEB)

Sergienko, G., E-mail: g.sergienko@fz-juelich.de [Institute of Energy and Climate Research –Plasma Physics, Forschungszentrum Jülich, EURATOM Association, Trilateral Euregio Cluster, D-52425 Jülich (Germany); Arnoux, G. [Euratom-CCFE Fusion Association, Culham Science Centre, Abingdon OX14 3DB (United Kingdom); Brezinsek, S.; Clever, M.; Huber, A.; Kruezi, U. [Institute of Energy and Climate Research –Plasma Physics, Forschungszentrum Jülich, EURATOM Association, Trilateral Euregio Cluster, D-52425 Jülich (Germany); Meigs, A.G. [Euratom-CCFE Fusion Association, Culham Science Centre, Abingdon OX14 3DB (United Kingdom); Mertens, Ph.; Samm, U. [Institute of Energy and Climate Research –Plasma Physics, Forschungszentrum Jülich, EURATOM Association, Trilateral Euregio Cluster, D-52425 Jülich (Germany); Stamp, M. [Euratom-CCFE Fusion Association, Culham Science Centre, Abingdon OX14 3DB (United Kingdom)

2013-07-15

Molecular spectroscopy was used to observe molecular deuterium at the outer strike point of the new bulk tungsten JET divertor. The rotational and vibrational populations of the deuterium molecules in the ground state were determined from the deuterium Q-branches of Fulcher-α band emission (d{sup 3}Π{sub u}{sup -}→a{sup 3}Σ{sub g}{sup +}) in the 600–640 nm spectral range. For L-mode plasmas in the low recycling regime the molecular emission maximum is located in the vicinity of the strike point. The spatial profile of the emission was strongly modified during plasma detachment in both L- and H-mode plasmas. The rotational temperature of excited molecules reached 2760 K in L-mode. The vibrational population has a peculiarity: a remarkably high population of the d{sup 3}Π{sub u}{sup -}(v = 0) vibrational level indicating a non-Boltzmann vibrational distribution of D{sub 2} in tungsten environment.

Electron-vibrational transitions under molecular ions collisions with slow electrons

International Nuclear Information System (INIS)

Andreev, E.A.

1993-01-01

A concept of a multichannel quantum defect is considered and basic theoretic ratios of inelastic collisional processes with the participation of molecular positive ions and slow electrons playing an important role both in atmospheric and laboratory plasma, are presented. The problem of scattering channel number limitation with the provision of S-matrix unique character is considered. Different models of electron rotation-vibrational connection under collision of two-atom molecular ions with slow electrons are analysed. Taking N 2 + as an example, a high efficiency of transitions between different electron states of a molecular ion is shown. 73 refs., 9 figs., 1 tab

Excited-state intramolecular hydrogen transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) characterized by ultrafast electronic and vibrational spectroscopy and computational modeling

KAUST Repository

Mohammed, Omar F.

2014-05-01

We combine ultrafast electronic and vibrational spectroscopy and computational modeling to investigate the photoinduced excited-state intramolecular hydrogen-transfer dynamics in 1,8-dihydroxy-9,10-anthraquinone (DHAQ) in tetrachloroethene, acetonitrile, dimethyl sulfoxide, and methanol. We analyze the electronic excited states of DHAQ with various possible hydrogen-bonding schemes and provide a general description of the electronic excited-state dynamics based on a systematic analysis of femtosecond UV/vis and UV/IR pump-probe spectroscopic data. Upon photoabsorption at 400 nm, the S 2 electronic excited state is initially populated, followed by a rapid equilibration within 150 fs through population transfer to the S 1 state where DHAQ exhibits ESIHT dynamics. In this equilibration process, the excited-state population is distributed between the 9,10-quinone (S2) and 1,10-quinone (S1) states while undergoing vibrational energy redistribution, vibrational cooling, and solvation dynamics on the 0.1-50 ps time scale. Transient UV/vis pump-probe data in methanol also suggest additional relaxation dynamics on the subnanosecond time scale, which we tentatively ascribe to hydrogen bond dynamics of DHAQ with the protic solvent, affecting the equilibrium population dynamics within the S2 and S1 electronic excited states. Ultimately, the two excited singlet states decay with a solvent-dependent time constant ranging from 139 to 210 ps. The concomitant electronic ground-state recovery is, however, only partial because a large fraction of the population relaxes to the first triplet state. From the similarity of the time scales involved, we conjecture that the solvent plays a crucial role in breaking the intramolecular hydrogen bond of DHAQ during the S2/S1 relaxation to either the ground or triplet state. © 2014 American Chemical Society.

Field-dependent molecular ionization and excitation energies: Implications for electrically insulating liquids

Directory of Open Access Journals (Sweden)

N. Davari

2014-03-01

Full Text Available The molecular ionization potential has a relatively strong electric-field dependence as compared to the excitation energies which has implications for electrical insulation since the excited states work as an energy sink emitting light in the UV/VIS region. At some threshold field, all the excited states of the molecule have vanished and the molecule is a two-state system with the ground state and the ionized state, which has been hypothesized as a possible origin of different streamer propagation modes. Constrained density-functional theory is used to calculate the field-dependent ionization potential of different types of molecules relevant for electrically insulating liquids. The low singlet-singlet excitation energies of each molecule have also been calculated using time-dependent density functional theory. It is shown that low-energy singlet-singlet excitation of the type n → π* (lone pair to unoccupied π* orbital has the ability to survive at higher fields. This type of excitation can for example be found in esters, diketones and many color dyes. For alkanes (as for example n-tridecane and cyclohexane on the other hand, all the excited states, in particular the σ → σ* excitations vanish in electric fields higher than 10 MV/cm. Further implications for the design of electrically insulating dielectric liquids based on the molecular ionization potential and excitation energies are discussed.

Study of the Mechanical Properties and Vibration Isolation Performance of a Molecular Spring Isolator

Directory of Open Access Journals (Sweden)

Muchun Yu

2016-01-01

Full Text Available Molecular Spring Isolator (MSI is a novel passive vibration isolation technique, providing High-Static-Low-Dynamic (HSLD stiffness based on the use of molecular spring material. The molecular spring material is a solid-liquid mixture consisting of water and hydrophobic nanoporous materials. Under a certain level of external pressure, water molecules can intrude into the hydrophobic pores of nanoporous materials, developing an additional solid-liquid interface. Such interfaces are able to store, release, and transform mechanical energy, providing properties like mechanical spring. Having been only recently developed, the basic mechanic properties of a MSI have not been studied in depth. This paper focuses on the stiffness influence factors, the dynamic frequency response, and the vibration isolation performance of a MSI; these properties help engineers to design MSIs for different engineering applications. First, the working mechanism of a MSI is introduced from a three-dimensional general view of the water infiltration massive hydrophobic nanoporous pores. Next, a wide range of influence factors on the stiffness properties of MSI are studied. In addition, the frequency response functions (FRFs of the MSI vibration isolation system are studied utilizing the matching method based on equivalent piecewise linear (EPL system. Finally, the vibration isolation properties of MSI are evaluated by force transmissibility.

Shape resonances in molecular fields

International Nuclear Information System (INIS)

Dehmer, J.L.

1984-01-01

A shape resonance is a quasibound state in which a particle is temporarily trapped by a potential barrier (i.e., the shape of the potential), through which it may eventually tunnel and escape. This simple mechanism plays a prominent role in a variety of excitation processes in molecules, ranging from vibrational excitation by slow electrons to ionization of deep core levels by x-rays. Moreover, their localized nature makes shape resonances a unifying link between otherwise dissimilar circumstances. One example is the close connection between shape resonances in electron-molecule scattering and in molecular photoionization. Another is the frequent persistence of free-molecule shape resonant behavior upon adsorption on a surface or condensation into a molecular solid. The main focus of this article is a discussion of the basic properties of shape resonances in molecular fields, illustrated by the more transparent examples studied over the last ten years. Other aspects to be discussed are vibrational effects of shape resonances, connections between shape resonances in different physical settings, and examples of shape resonant behavior in more complex cases, which form current challenges in this field

Linear stochastic evaluation of tyre vibration due to tyre/road excitation

Science.gov (United States)

Rustighi, E.; Elliott, S. J.; Finnveden, S.; Gulyás, K.; Mócsai, T.; Danti, M.

2008-03-01

Tyre/road interaction is recognised as the main source of interior and exterior noise for velocities over the 40 km/h. In this paper, a three-dimensional (3D) elemental approach has been adopted to predict the stochastic tyre vibration and hence the interior and exterior noise due to this kind of excitation. The road excitation has been modelled from the spectral density of a common road profile, supposing the road to be an isotropic surface. A linear Winkler bedding connects the 3D model of the tyre with the ground. The exterior noise has been evaluated by an elemental calculation of the radiation matrix of the tyre deformed by the static load on a concrete road. The noise inside the vehicle has also been calculated, using the transfer functions from the force transmitted to the hub and the noise inside the vehicle, which have been computed by a FEM model of a common car body. The simple formulation allows much quicker calculation than traditional nonlinear approaches, and appears to give results consistent with available measurements, although the effects of tyre rotation and of the nonlinearities in the contact model are yet to be quantified, and the method requires further experimental validation before practical application.

Simultaneous measurements of global vibrational spectra and dephasing times of molecular vibrational modes by broadband time-resolved coherent anti-Stokes Raman scattering spectrography

International Nuclear Information System (INIS)

Yin Jun; Yu Ling-Yao; Liu Xing; Wan Hui; Lin Zi-Yang; Niu Han-Ben

2011-01-01

In broadband coherent anti-Stokes Raman scattering (CARS) spectroscopy with supercontinuum (SC), the simultaneously detectable spectral coverage is limited by the spectral continuity and the simultaneity of various spectral components of SC in an enough bandwidth. By numerical simulations, the optimal experimental conditions for improving the SC are obtained. The broadband time-resolved CARS spectrography based on the SC with required temporal and spectral distributions is realised. The global molecular vibrational spectrum with well suppressed nonresonant background noise can be obtained in a single measurement. At the same time, the measurements of dephasing times of various molecular vibrational modes can be conveniently achieved from intensities of a sequence of time-resolved CARS signals. It will be more helpful to provide a complete picture of molecular vibrations, and to exhibit a potential to understand not only both the solvent dynamics and the solute-solvent interactions, but also the mechanisms of chemical reactions in the fields of biology, chemistry and material science. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

Molecular excitations: a new way to detect Dark Matter

Energy Technology Data Exchange (ETDEWEB)

Va' vra, J.

2014-09-01

We believe that the Dark Matter (DM) search should be expanded into the domain of detectors sensitive to molecular excitations, and so that we should create detectors which are more sensitive to collisions with very light WIMPs. In this paper we investigate in detail diatomic molecules, such as fused silica material with large OH-molecule content, and water molecules. Presently, we do not have suitable low-cost IR detectors to observe single photons, however some OH-molecular excitations extend to visible and UV wavelengths and can be measured by bialkali photocathodes. There are many other chemical substances with diatomic molecules, or more complex oil molecules, which could be also investigated. This idea invites searches in experiments having large target volumes of such materials coupled to a large array of single-photon detectors with bialkali or infrared-sensitive photocathodes.

ALMA INVESTIGATION OF VIBRATIONALLY EXCITED HCN/HCO{sup +}/HNC EMISSION LINES IN THE AGN-HOSTING ULTRALUMINOUS INFRARED GALAXY IRAS 20551−4250

Energy Technology Data Exchange (ETDEWEB)

Imanishi, Masatoshi [Subaru Telescope, 650 North A’ohoku Place, Hilo, HI 96720 (United States); Nakanishi, Kouichiro [National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Izumi, Takuma, E-mail: masa.imanishi@nao.ac.jp [Institute of Astronomy, School of Science, The University of Tokyo, 2-21-1 Osawa, Mitaka, Tokyo 181-0015 (Japan)

2016-07-01

We present the results of ALMA Cycle 2 observations of the ultraluminous infrared galaxy IRAS 20551−4250 at HCN/HCO{sup +}/HNC J = 3–2 lines at both vibrational ground ( v = 0) and vibrationally excited ( v {sub 2} = 1) levels. This galaxy contains a luminous buried active galactic nucleus (AGN), in addition to starburst activity, and our ALMA Cycle 0 data revealed a tentatively detected vibrationally excited HCN v {sub 2} = 1f J = 4–3 emission line. In our ALMA Cycle 2 data, the HCN/HCO{sup +}/HNC J = 3–2 emission lines at v = 0 are clearly detected. The HCN and HNC v {sub 2} = 1f J = 3–2 emission lines are also detected, but the HCO{sup +} v {sub 2} = 1f J = 3–2 emission line is not. Given the high energy level of v {sub 2} = 1 and the resulting difficulty of collisional excitation, we compared these results with those of the calculation of infrared radiative pumping, using the available infrared 5–35 μ m spectrum. We found that all of the observational results were reproduced if the HCN abundance was significantly higher than that of HCO{sup +} and HNC. The flux ratio and excitation temperature between v {sub 2} = 1f and v = 0, after correction for possible line opacity, suggests that infrared radiative pumping affects rotational ( J -level) excitation at v = 0 at least for HCN and HNC. The HCN-to-HCO{sup +} v = 0 flux ratio is higher than those of starburst-dominated regions, and will increase even more when the derived high HCN opacity is corrected. The enhanced HCN-to-HCO{sup +} flux ratio in this AGN-hosting galaxy can be explained by the high HCN-to-HCO{sup +} abundance ratio and sufficient HCN excitation at up to J = 4, rather than the significantly higher efficiency of infrared radiative pumping for HCN than HCO{sup +}.

Maximizing direct current power delivery from bistable vibration energy harvesting beams subjected to realistic base excitations

Science.gov (United States)

Dai, Quanqi; Harne, Ryan L.

2017-04-01

Effective development of vibration energy harvesters is required to convert ambient kinetic energy into useful electrical energy as power supply for sensors, for example in structural health monitoring applications. Energy harvesting structures exhibiting bistable nonlinearities have previously been shown to generate large alternating current (AC) power when excited so as to undergo snap-through responses between stable equilibria. Yet, most microelectronics in sensors require rectified voltages and hence direct current (DC) power. While researchers have studied DC power generation from bistable energy harvesters subjected to harmonic excitations, there remain important questions as to the promise of such harvester platforms when the excitations are more realistic and include both harmonic and random components. To close this knowledge gap, this research computationally and experimentally studies the DC power delivery from bistable energy harvesters subjected to such realistic excitation combinations as those found in practice. Based on the results, it is found that the ability for bistable energy harvesters to generate peak DC power is significantly reduced by introducing sufficient amount of stochastic excitations into an otherwise harmonic input. On the other hand, the elimination of a low amplitude, coexistent response regime by way of the additive noise promotes power delivery if the device was not originally excited to snap-through. The outcomes of this research indicate the necessity for comprehensive studies about the sensitivities of DC power generation from bistable energy harvester to practical excitation scenarios prior to their optimal deployment in applications.

Shock compression and flash-heating of molecular adsorbates on the picosecond time scale

Science.gov (United States)

Berg, Christopher Michael

An ultrafast nonlinear coherent laser spectroscopy termed broadband multiplex vibrational sum-frequency generation (SFG) with nonresonant suppression was employed to monitor vibrational transitions of molecular adsorbates on metallic substrates during laser-driven shock compression and flash-heating. Adsorbates were in the form of well-ordered self-assembled monolayers (SAMs) and included molecular explosive simulants, such as nitroaromatics, and long chain-length alkanethiols. Based on reflectance measurements of the metallic substrates, femtosecond flash-heating pulses were capable of producing large-amplitude temperature jumps with DeltaT = 500 K. Laser-driven shock compression of SAMs produced pressures up to 2 GPa, where 1 GPa ≈ 1 x 104 atm. Shock pressures were estimated via comparison with frequency shifts observed in the monolayer vibrational transitions during hydrostatic pressure measurements in a SiC anvil cell. Molecular dynamics during flash-heating and shock loading were probed with vibrational SFG spectroscopy with picosecond temporal resolution and sub-nanometer spatial resolution. Flash-heating studies of 4-nitrobenzenethiolate (NBT) on Au provided insight into effects from hot-electron excitation of the molecular adsorbates at early pump-probe delay times. At longer delay times, effects from the excitation of SAM lattice modes and lower-energy NBT vibrations were shown. In addition, flash-heating studies of alkanethiolates demonstrated chain disordering behaviors as well as interface thermal conductances across the Au-SAM junction, which was of specific interest within the context of molecular electronics. Shock compression studies of molecular explosive simulants, such as 4-nitrobenzoate (NBA), demonstrated the proficiency of this technique to observe shock-induced molecular dynamics, in this case orientational dynamics, on the picosecond time scale. Results validated the utilization of these refined shock loading techniques to probe the shock

Observation of Electronic Excitation Transfer Through Light Harvesting Complex II Using Two-Dimensional Electronic-Vibrational Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Lewis, NHC; Gruenke, NL; Oliver, TAA; Ballottari, M; Bassi, R; Fleming, GR

2016-10-05

Light-harvesting complex II (LHCII) serves a central role in light harvesting for oxygenic photosynthesis and is arguably the most important photosynthetic antenna complex. In this article, we present two-dimensional electronic–vibrational (2DEV) spectra of LHCII isolated from spinach, demonstrating the possibility of using this technique to track the transfer of electronic excitation energy between specific pigments within the complex. We assign the spectral bands via comparison with the 2DEV spectra of the isolated chromophores, chlorophyll a and b, and present evidence that excitation energy between the pigments of the complex are observed in these spectra. Lastly, we analyze the essential components of the 2DEV spectra using singular value decomposition, which makes it possible to reveal the relaxation pathways within this complex.

Theoretical Studies Of Molecular Structure And Vibrational Spectra Of 5-Aminolevulinic Acid Hexyl Ester

International Nuclear Information System (INIS)

Comert, H.

2010-01-01

The molecular geometry and vibrational frequencies of The 5-Aminolevulinic acid's hexyl ester (ALA-H) in the ground state have been calculated using Hartree-Fock (HF) and Density functional method (B3LYP) with 6-31++G(d) basis set. The calculated vibrational spectra and geometric parameters of title compound were compered with experimental ones.

Electron and molecular ion collisions relevant to divertor plasma

International Nuclear Information System (INIS)

Takagi, H.

2005-01-01

We introduce the concept of the multi-channel quantum defect theory (MQDT) and show the outline of the MQDT newly extended to include the dissociative states. We investigate some molecular processes relevant to the divertor plasma by using the MQDT: the dissociative recombination, dissociative excitation, and rotation-vibrational transition in the hydrogen molecular ion and electron collisions. (author)

Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis.

Science.gov (United States)

Tao, Yunwen; Tian, Chuan; Verma, Niraj; Zou, Wenli; Wang, Chao; Cremer, Dieter; Kraka, Elfi

2018-05-08

Normal vibrational modes are generally delocalized over the molecular system, which makes it difficult to assign certain vibrations to specific fragments or functional groups. We introduce a new approach, the Generalized Subsystem Vibrational Analysis (GSVA), to extract the intrinsic fragmental vibrations of any fragment/subsystem from the whole system via the evaluation of the corresponding effective Hessian matrix. The retention of the curvature information with regard to the potential energy surface for the effective Hessian matrix endows our approach with a concrete physical basis and enables the normal vibrational modes of different molecular systems to be legitimately comparable. Furthermore, the intrinsic fragmental vibrations act as a new link between the Konkoli-Cremer local vibrational modes and the normal vibrational modes.

Studies of isotopic effects in the excited electronic states of molecular systems

International Nuclear Information System (INIS)

1982-01-01

Rare gas halogen (RGH) lasers serve as convenient tools for a range of photophysical processes which exhibit isotope effects. This document summarizes progress in the production of molecular systems in their electronic excited states with the aid of RGH lasers, and the various isotopic effects one can study under these conditions. We conclude that the basic physical mechanisms involved in the isotopically sensitive characteristics of excited molecular electronic states are sufficiently selective to be useful in both the detection and separation of many atomic materials

Vibrational energy on surfaces: Ultrafast flash-thermal conductance of molecular monolayers

Science.gov (United States)

Dlott, Dana

2008-03-01

Vibrational energy flow through molecules remains a perennial problem in chemical physics. Usually vibrational energy dynamics are viewed through the lens of time-dependent level populations. This is natural because lasers naturally pump and probe vibrational transitions, but it is also useful to think of vibrational energy as being conducted from one location in a molecule to another. We have developed a new technique where energy is driven into a specific part of molecules adsorbed on a metal surface, and ultrafast nonlinear coherent vibrational spectroscopy is used to watch the energy arrive at another part. This technique is the analog of a flash thermal conductance apparatus, except it probes energy flow with angstrom spatial and femtosecond temporal resolution. Specific examples to be presented include energy flow along alkane chains, and energy flow into substituted benzenes. Ref: Z. Wang, J. A. Carter, A. Lagutchev, Y. K. Koh, N.-H. Seong, D. G. Cahill, and D. D. Dlott, Ultrafast flash thermal conductance of molecular chains, Science 317, 787-790 (2007). This material is based upon work supported by the National Science Foundation under award DMR 0504038 and the Air Force Office of Scientific Research under award FA9550-06-1-0235.

Molecular-level mechanisms of vibrational frequency shifts in a polar liquid.

Science.gov (United States)

Morales, Christine M; Thompson, Ward H

2011-06-16

A molecular-level analysis of the origins of the vibrational frequency shifts of the CN stretching mode in neat liquid acetonitrile is presented. The frequency shifts and infrared spectrum are calculated using a perturbation theory approach within a molecular dynamics simulation and are in good agreement with measured values reported in the literature. The resulting instantaneous frequency of each nitrile group is decomposed into the contributions from each molecule in the liquid and by interaction type. This provides a detailed picture of the mechanisms of frequency shifts, including the number of surrounding molecules that contribute to the shift, the relationship between their position and relative contribution, and the roles of electrostatic and van der Waals interactions. These results provide insight into what information is contained in infrared (IR) and Raman spectra about the environment of the probed vibrational mode. © 2011 American Chemical Society

Electron-excited molecule interactions

International Nuclear Information System (INIS)

Christophorou, L.G.; Tennessee Univ., Knoxville, TN

1991-01-01

In this paper the limited but significant knowledge to date on electron scattering from vibrationally/rotationally excited molecules and electron scattering from and electron impact ionization of electronically excited molecules is briefly summarized and discussed. The profound effects of the internal energy content of a molecule on its electron attachment properties are highlighted focusing in particular on electron attachment to vibrationally/rotationally and to electronically excited molecules. The limited knowledge to date on electron-excited molecule interactions clearly shows that the cross sections for certain electron-molecule collision processes can be very different from those involving ground state molecules. For example, optically enhanced electron attachment studies have shown that electron attachment to electronically excited molecules can occur with cross sections 10 6 to 10 7 times larger compared to ground state molecules. The study of electron-excited molecule interactions offers many experimental and theoretical challenges and opportunities and is both of fundamental and technological significance. 54 refs., 15 figs

Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide

Science.gov (United States)

Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

2015-01-01

In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found.

Wideband MEMS Resonator Using Multifrequency Excitation

KAUST Repository

Jaber, Nizar; Ramini, Abdallah; Al Hennawi, Qais M.; Younis, Mohammad I.

2016-01-01

We demonstrate the excitation of combination resonances of additive and subtractive types and their exploitations to realize a large bandwidth micro-machined resonator of large amplitude even at higher harmonic modes of vibrations. The investigation is conducted on a Microelectromechanical systems (MEMS) clamped-clamped microbeam fabricated using polyimide as a structural layer coated with nickel from top and chromium and gold layers from bottom. The microbeam is excited by a two-source harmonic excitation, where the first frequency source is swept around the targeted resonance (first or third mode of vibration) while the second source frequency is kept fixed. We report for the first time a large bandwidth and large amplitude response near the higher order modes of vibration. Also, we show that by properly tuning the frequency and amplitude of the excitation force, the frequency bandwidth of the resonator is controlled.

Wideband MEMS Resonator Using Multifrequency Excitation

KAUST Repository

Jaber, Nizar

2016-03-09

We demonstrate the excitation of combination resonances of additive and subtractive types and their exploitations to realize a large bandwidth micro-machined resonator of large amplitude even at higher harmonic modes of vibrations. The investigation is conducted on a Microelectromechanical systems (MEMS) clamped-clamped microbeam fabricated using polyimide as a structural layer coated with nickel from top and chromium and gold layers from bottom. The microbeam is excited by a two-source harmonic excitation, where the first frequency source is swept around the targeted resonance (first or third mode of vibration) while the second source frequency is kept fixed. We report for the first time a large bandwidth and large amplitude response near the higher order modes of vibration. Also, we show that by properly tuning the frequency and amplitude of the excitation force, the frequency bandwidth of the resonator is controlled.

Exciton–vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates

International Nuclear Information System (INIS)

Schröter, M.; Ivanov, S.D.; Schulze, J.; Polyutov, S.P.; Yan, Y.; Pullerits, T.; Kühn, O.

2015-01-01

The influence of exciton–vibrational coupling on the optical and transport properties of molecular aggregates is an old problem that gained renewed interest in recent years. On the experimental side, various nonlinear spectroscopic techniques gave insight into the dynamics of systems as complex as photosynthetic antennae. Striking evidence was gathered that in these protein–pigment complexes quantum coherence is operative even at room temperature conditions. Investigations were triggered to understand the role of vibrational degrees of freedom, beyond that of a heat bath characterized by thermal fluctuations. This development was paralleled by theory, where efficient methods emerged, which could provide the proper frame to perform non-Markovian and non-perturbative simulations of exciton–vibrational dynamics and spectroscopy. This review summarizes the state of affairs of the theory of exciton–vibrational interaction in molecular aggregates and photosynthetic antenna complexes. The focus is put on the discussion of basic effects of exciton–vibrational interaction from the stationary and dynamics points of view. Here, the molecular dimer plays a prominent role as it permits a systematic investigation of absorption and emission spectra by numerical diagonalization of the exciton–vibrational Hamiltonian in a truncated Hilbert space. An extension to larger aggregates, having many coupled nuclear degrees of freedom, becomes possible with the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method for wave packet propagation. In fact it will be shown that this method allows one to approach the limit of almost continuous spectral densities, which is usually the realm of density matrix theory. Real system–bath situations are introduced for two models, which differ in the way strongly coupled nuclear coordinates are treated, as a part of the relevant system or the bath. A rather detailed exposition of the Hierarchy Equations Of Motion (HEOM

Electronic and vibrational spectroscopy and vibrationally mediated photodissociation of V+(OCO).

Science.gov (United States)

Citir, Murat; Altinay, Gokhan; Metz, Ricardo B

2006-04-20

Electronic spectra of gas-phase V+(OCO) are measured in the near-infrared from 6050 to 7420 cm(-1) and in the visible from 15,500 to 16,560 cm(-1), using photofragment spectroscopy. The near-IR band is complex, with a 107 cm(-1) progression in the metal-ligand stretch. The visible band shows clearly resolved vibrational progressions in the metal-ligand stretch and rock, and in the OCO bend, as observed by Brucat and co-workers. A vibrational hot band gives the metal-ligand stretch frequency in the ground electronic state nu3'' = 210 cm(-1). The OCO antisymmetric stretch frequency in the ground electronic state (nu1'') is measured by using vibrationally mediated photodissociation. An IR laser vibrationally excites ions to nu1'' = 1. Vibrationally excited ions selectively dissociate following absorption of a second, visible photon at the nu1' = 1 CO2, due to interaction with the metal. Larger blue shifts observed for complexes with fewer ligands agree with trends seen for larger V+(OCO)n clusters.

Selective two-photon excitation of a vibronic state by correlated photons.

Science.gov (United States)

Oka, Hisaki

2011-03-28

We theoretically investigate the two-photon excitation of a molecular vibronic state by correlated photons with energy anticorrelation. A Morse oscillator having three sets of vibronic states is used, as an example, to evaluate the selectivity and efficiency of two-photon excitation. We show that a vibrational mode can be selectively excited with high efficiency by the correlated photons, without phase manipulation or pulse-shaping techniques. This can be achieved by controlling the quantum correlation so that the photon pair concurrently has two pulse widths, namely, a temporally narrow width and a spectrally narrow width. Though this concurrence is seemingly contradictory, we can create such a photon pair by tailoring the quantum correlation between two photons.

Cleaning device for vibrational hose filter

Energy Technology Data Exchange (ETDEWEB)

Engels, R

1978-01-05

Filter hoses out of web in dust separators can be cleaned by enforced vibrations. The efficiency of the cleaning is a maximum if the vibrations are at about the individual frequency of the whole arrangement. In the interior of the hose a cage from bars parallel to the wall of the hose is placed on its total length. The bars are fixed at one end and connected with a vibration exciter at the other end. The unilaterally fixed vibration bars can be adjusted to the individual frequency of the vibration exciter. If the hose filter is flown through from the outer to the inner side the vibration bars serve as a supporting body. In the reverse case the bars are placed on the outer side of the hose filter.

VESPA: The vibrational spectrometer for the European Spallation Source

Energy Technology Data Exchange (ETDEWEB)

Fedrigo, Anna, E-mail: anna.fedrigo@nbi.ku.dk [Niels Bohr Institute, University of Copenhagen, 2100 Copenhagen Ø (Denmark); Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, 50019 Sesto Fiorentino (Italy); European Spallation Source ESS AB, SE-221 00 Lund (Sweden); Colognesi, Daniele; Grazzi, Francesco; Zoppi, Marco [Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, 50019 Sesto Fiorentino (Italy); Bertelsen, Mads; Strobl, Markus [Niels Bohr Institute, University of Copenhagen, 2100 Copenhagen Ø (Denmark); European Spallation Source ESS AB, SE-221 00 Lund (Sweden); Hartl, Monika; Deen, Pascale P. [European Spallation Source ESS AB, SE-221 00 Lund (Sweden); Lefmann, Kim [Niels Bohr Institute, University of Copenhagen, 2100 Copenhagen Ø (Denmark)

2016-06-15

VESPA, Vibrational Excitation Spectrometer with Pyrolytic-graphite Analysers, aims to probe molecular excitations via inelastic neutron scattering. It is a thermal high resolution inverted geometry time-of-flight instrument designed to maximise the use of the long pulse of the European Spallation Source. The wavelength frame multiplication technique was applied to provide simultaneously a broad dynamic range (about 0-500 meV) while a system of optical blind choppers allows to trade flux for energy resolution. Thanks to its high flux, VESPA will allow the investigation of dynamical and in situ experiments in physical chemistry. Here we describe the design parameters and the corresponding McStas simulations.

Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

Science.gov (United States)

Rajalakshmi, K.; Gunasekaran, S.; Kumaresan, S.

2015-06-01

The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm-1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

The mechanisms of Excited states in enzymes

DEFF Research Database (Denmark)

Petersen, Frederic Nicolas Rønne; Bohr, Henrik

2010-01-01

Enzyme catalysis is studied on the basis of excited state processes, which are of electronic, vibrational and thermal nature. The ways of achieving the excited state, such as photo-absorption and ligand binding, are discussed and exemplified by various cases of enzymes.......Enzyme catalysis is studied on the basis of excited state processes, which are of electronic, vibrational and thermal nature. The ways of achieving the excited state, such as photo-absorption and ligand binding, are discussed and exemplified by various cases of enzymes....

MOLECULAR STRUCTURE AND VIBRATIONAL FREQUENCIES OF

Directory of Open Access Journals (Sweden)

Fatih UCUN

2009-02-01

Full Text Available Abstract: The molecular structure, vibrational frequencies and the corresponding assignments of N-aminophthalimide (NAPH in the ground state have been calculated using the Hartree-Fock (HF and density functional methods (B3LYP with 6-31G (d, p basis set. The calculations were utilized in the CS symmetry of NAPH. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that B3LYP is superior to the scaled HF method. Theoretical infrared intensities and Raman activities were also reported. Key words: N-aminophthalimide; vibrations; IR spectra; Raman spectra; HF; DFT N-AMİNOFİTALOMİD'İN MOLEKÜLER YAPISI VE TİTREŞİM FREKANSLARI Özet: Temel haldeki N-aminofitalamidin (NAPH moleküler yapısı, titreşim frekansları ve uygun mod tanımlamaları, 6-31 G (d, p temel setli Hartree-Fock (HF ve yoğunluk fonksiyonu metodları (B3LYP kullanılarak hesaplandı. Hesaplamalar, NAPH'ın CS simetrisine uyarlandı. Elde edilen titreşim frekansları ve optimize geometrik parametreleri (bağ uzunlukları ve bağ açıları, deneysel değerlerle iyi bir uyum içinde olduğu görüldü. Deneysel ve teorik sonuçların karşılaştırılması, B3LYP'nin HF metodundan daha üstün olduğunu gösterdi. Ayrıca teorik infrared şiddetleri ve Raman aktiviteleri verildi. Anahtar Kelimeler: N-aminofitalamidin; titreşimler; IR spektrumu; Raman Spektrumu; HF; DFT

Vibrationally induced inversion of photoelectron forward-backward asymmetry in chiral molecule photoionization by circularly polarized light

Science.gov (United States)

Garcia, Gustavo A.; Nahon, Laurent; Daly, Steven; Powis, Ivan

2013-01-01

Electron–nuclei coupling accompanying excitation and relaxation processes is a fascinating phenomenon in molecular dynamics. A striking and unexpected example of such coupling is presented here in the context of photoelectron circular dichroism measurements on randomly oriented, chiral methyloxirane molecules, unaffected by any continuum resonance. Here, we report that the forward-backward asymmetry in the electron angular distribution, with respect to the photon axis, which is associated with photoelectron circular dichroism can surprisingly reverse direction according to the ion vibrational mode excited. This vibrational dependence represents a clear breakdown of the usual Franck–Condon assumption, ascribed to the enhanced sensitivity of photoelectron circular dichroism (compared with other observables like cross-sections or the conventional anisotropy parameter-β) to the scattering phase off the chiral molecular potential, inducing a dependence on the nuclear geometry sampled in the photoionization process. Important consequences for the interpretation of such dichroism measurements within analytical contexts are discussed. PMID:23828557

Molecular structure and vibrational spectra of 6-methylquinoline and 8-methylquinoline molecules by quantum mechanical methods

International Nuclear Information System (INIS)

Kurt, M.

2005-01-01

The molecular geometry and vibrational frequencies of 6-methylquinoline(6MQ) and 8-methylquinolines(8MQ) in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP and BLYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by BLYP were given corresponding experimental values of similar molecule. Comparison of the observed fundamental vibrational frequencies of these molecules and calculated results by density functional B3LYP, BLYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree- Fock and BLYP approach for molecular vibrational problems

MOLECULAR BEAM STUDIES OF IR LASER INDUCED MULTIPHOTON DISSOCIATION AND VIBRATIONAL PREDISSOCIATION

Energy Technology Data Exchange (ETDEWEB)

Lee, Yuan T.; Shen, Y. Ron

1980-06-01

The advancement of crossed molecular beam methods, modern spectroscopy and laser technology allows us to observe chemical reactions on atomic and molecular levels in great detail. After a brief history of crossed molecular beams studies, the author describes and discusses the universal molecular beam apparatus and gives examples of crossed molecular beam studies. The crossed beam technique is compared to other techniques used to provide microscopic information on reaction dynamics. Application of crossed laser and molecular beam studies to the problem of IR multiphoton dissociation of polyatomic molecules is discussed. Study of vibrational predissociation of hydrogen-bonded and van der Waals molecular clusters are discussed. Future cases that the author considers worth pursuing that could benefit from the collisionless environment of molecular beams are enumerated.

Nonlinear Dynamical Analysis for the Cable Excited with Parametric and Forced Excitation

Directory of Open Access Journals (Sweden)

C. Z. Qian

2014-01-01

Full Text Available Considering the deck vibration effect on the cable in cable-stayed bridge, using nonlinear structure dynamics theory, the nonlinear dynamical equation for the stayed cable excited with deck vibration is proposed. Research shows that the vertical vibration of the deck has a combined parametric and forced excitation effect on the cable when the angle of the cable is taken into consideration. Using multiscale method, the 1/2 principle parametric resonance is studied and the bifurcation equation is obtained. Despite the parameters analysis, the bifurcation characters of the dynamical system are studied. At last, by means of numerical method and software MATHMATIC, the effect rules of system parameters to the dynamical behavior of the system are studied, and some useful conclusions are obtained.

Blowing the Fuse: Berry's Phase and Runaway Vibrations in Molecular Conductors

DEFF Research Database (Denmark)

Lu, Jing Tao; Brandbyge, Mads; Hedegård, P.

2010-01-01

We examine a molecular bridge connecting two metallic electrodes. We find that an electronic current passing across the bridge can cause a vibrational instability of the molecule, which ultimately can lead to a breakdown of the bridge. This instability is generated by a hitherto never considered ...

Dynamic Model and Vibration Power Flow of a Rigid-Flexible Coupling and Harmonic-Disturbance Exciting System for Flexible Robotic Manipulator with Elastic Joints

Directory of Open Access Journals (Sweden)

Yufei Liu

2015-01-01

Full Text Available This paper investigates the dynamic of a flexible robotic manipulator (FRM which consists of rigid driving base, flexible links, and flexible joints. With considering the motion fluctuations caused by the coupling effect, such as the motor parameters and mechanism inertias, as harmonic disturbances, the system investigated in this paper remains a parametrically excited system. An elastic restraint model of the FRM with elastic joints (FRMEJ is proposed, which considers the elastic properties of the connecting joints between the flexible arm and the driving base, as well as the harmonic disturbances aroused by the electromechanical coupling effect. As a consequence, the FRMEJ accordingly remains a flexible multibody system which conveys the effects of rigid-flexible couple and electromechanical couple. The Lagrangian function and Hamilton’s principle are used to establish the dynamic model of the FRMEJ. Based on the dynamic model proposed, the vibration power flow is introduced to show the vibration energy distribution. Numerical simulations are conducted to investigate the effect of the joint elasticities and the disturbance excitations, and the influences of the structure parameters and motion parameters on the vibration power flow are studied. The results obtained in this paper contribute to the structure design, motion optimization, and vibration control of FRMs.

Novel active vibration absorber with magnetorheological fluid

Energy Technology Data Exchange (ETDEWEB)

Gerlach, T; Ehrlich, J; Boese, H [Fraunhofer-Institut fuer Silicatforschung ISC, Neunerplatz 2, D-97082 Wuerzburg (Germany)], E-mail: thomas.gerlach@isc.fraunhofer.de

2009-02-01

Disturbing vibrations diminish the performance of technical high precision devices significantly. In search of a suitable solution for reducing these vibrations, a novel concept of active vibration reduction was developed which exploits the special properties of magnetorheological fluids. In order to evaluate the concept of such an active vibration absorber (AVA) a demonstrator was designed and manufactured. This demonstrator generates a force which counteracts the motion of the vibrating body. Since the counterforce is generated by a centrifugal exciter, the AVA provides the capability to compensate vibrations even in two dimensions. To control the strength of the force transmitted to the vibrating body, the exciter is based on a tunable MR coupling. The AVA was integrated in an appropriate testing device to investigate its performance. The recorded results show a significant reduction of the vibration amplitudes by an order of magnitude.

Range-separated density-functional theory for molecular excitation energies

International Nuclear Information System (INIS)

Rebolini, E.

2014-01-01

Linear-response time-dependent density-functional theory (TDDFT) is nowadays a method of choice to compute molecular excitation energies. However, within the usual adiabatic semi-local approximations, it is not able to describe properly Rydberg, charge-transfer or multiple excitations. Range separation of the electronic interaction allows one to mix rigorously density-functional methods at short range and wave function or Green's function methods at long range. When applied to the exchange functional, it already corrects most of these deficiencies but multiple excitations remain absent as they need a frequency-dependent kernel. In this thesis, the effects of range separation are first assessed on the excitation energies of a partially-interacting system in an analytic and numerical study in order to provide guidelines for future developments of range-separated methods for excitation energy calculations. It is then applied on the exchange and correlation TDDFT kernels in a single-determinant approximation in which the long-range part of the correlation kernel vanishes. A long-range frequency-dependent second-order correlation kernel is then derived from the Bethe-Salpeter equation and added perturbatively to the range-separated TDDFT kernel in order to take into account the effects of double excitations. (author)

Molecular equilibrium structures from experimental rotational constants and calculated vibration-rotation interaction constants

DEFF Research Database (Denmark)

Pawlowski, F; Jorgensen, P; Olsen, Jeppe

2002-01-01

A detailed study is carried out of the accuracy of molecular equilibrium geometries obtained from least-squares fits involving experimental rotational constants B(0) and sums of ab initio vibration-rotation interaction constants alpha(r)(B). The vibration-rotation interaction constants have been...... calculated for 18 single-configuration dominated molecules containing hydrogen and first-row atoms at various standard levels of ab initio theory. Comparisons with the experimental data and tests for the internal consistency of the calculations show that the equilibrium structures generated using Hartree......-Fock vibration-rotation interaction constants have an accuracy similar to that obtained by a direct minimization of the CCSD(T) energy. The most accurate vibration-rotation interaction constants are those calculated at the CCSD(T)/cc-pVQZ level. The equilibrium bond distances determined from these interaction...

Analysis of molecular structure and vibrational spectra of hexadecyl (cetyl) trimethylammonium brode (CTAB)

International Nuclear Information System (INIS)

Goekce, H.; Bahceli, S.

2010-01-01

FT-IR and Raman spectra of CTAB [C 1 6H 3 3N(CH 3 ) 3 ] + Br - have been experimentally recorded in the region 550-4000 cm - 1 and 400-3100 cm - 1, respectively. The molecular geometry and vibrational frequencies of CTAB in the ground state have been calculated by using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with the 6-31+G(d,p) basis set. The obtained optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies were in very good agreement with the experimental data. The comparisons of the observed fundamental vibrational frequencies and calculated results for the fundamental vibrational frequencies of CTAB shows that the scaled B3LYP method is superior compared to the scaled HF method.

Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study

Science.gov (United States)

Tanak, Hasan; Marchewka, Mariusz K.; Drozd, Marek

2013-03-01

The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated analogue were recorded in the solid phase. The molecular geometry and vibrational frequencies of Bis(melaminium) terephthalate dihydrate in the ground state have been calculated by using the density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of Nsbnd H⋯O, Nsbnd H⋯N and Osbnd H⋯O types, and those bonds are calculated with DFT method. In addition, molecular electrostatic potential, frontier molecular orbitals and natural bond orbital analysis of the title compound were investigated by theoretical calculations. The lack of the second harmonic generation (SHG) confirms the presence of macroscopic center of inversion.

Vibrationally enhanced associative photodesorption of H{sub 2} (D{sub 2}) from Ru(0001). Quantum and classical approaches

Energy Technology Data Exchange (ETDEWEB)

Vazhappilly, Tijo Joseph

2008-04-15

This thesis investigates the femtosecond laser induced associative photodesorption of hydrogen, H{sub 2}, and deuterium, D{sub 2}, from a ruthenium metal surface. One of the goals of the present thesis is to suggest, on the basis of theoretical simulations, strategies to control/enhance the photodesorption yield from Ru(0001). For this purpose, we suggest a hybrid scheme to control the reaction, where the adsorbate vibrations are initially excited by an infrared (IR) pulse, prior to the vis pulse. Both adiabatic and non-adiabatic representations for photoinduced desorption problems are employed here. The adiabatic representation is realized within the classical picture using Molecular Dynamics (MD) with electronic frictions. In a quantum mechanical description, non-adiabatic representations are employed within open-system density matrix theory. The time evolution of the desorption process is studied using a two-mode reduced dimensionality model with one vibrational coordinate and one translational coordinate of the adsorbate. The ground and excited electronic state potentials, and dipole function for the IR excitation are taken from first principles. The IR driven vibrational excitation of adsorbate modes with moderate efficiency is achieved by (modified) {pi}-pulses or/and optimal control theory. The fluence dependence of the desorption reaction is computed by including the electronic temperature of the metal calculated from the two-temperature model. We then employed the IR+vis strategy in both models. Here, we found that vibrational excitation indeed promotes the desorption of hydrogen and deuterium. (orig.)

Observation of the v′=8←v=0 vibrational overtone in cold trapped HD +

NARCIS (Netherlands)

J.C.J. Koelemeij; D.W.E. Noom; D. de Jong; M.A. Haddad; W. Ubachs

2011-01-01

textabstractWe report the observation of the hitherto undetected v′=8←v=0 vibrational overtone in trapped HD+molecular ions, sympathetically cooled by laser-cooled Be+ions. The overtone is excited using 782 nm laser radiation, after which HD+ions in v=8 are photodissociated by the 313 nm laser used

Vibrational and rotational excitation effects of the N(2D) + D2(X1Σg +) → ND(X3Σ+) + D(2S) reaction

Science.gov (United States)

Zhu, Ziliang; Wang, Haijie; Wang, Xiquan; Shi, Yanying

2018-05-01

The effects of the rovibrational excitation of reactants in the N(2D) + D2(X1Σg+) → ND(X3Σ+) + D(2S) reaction are calculated in a collision energy range from the threshold to 1.0 eV using the time-dependent wave packet approach and a second-order split operator. The reaction probability, integral cross-section, differential cross-section and rate constant of the title reaction are calculated. The integral cross-section and rate constant of the initial states v = 0, j = 0, 1, are in good agreement with experimental data available in the literature. The rotational excitation of the D2 molecule has little effect on reaction probability, integral cross-section and the rate constant, but it increased the sideways and forward scattering signals. The vibrational excitation of the D2 molecule reduced the threshold and broke up the forward-backward symmetry of the differential cross-section; it also increased the forward scattering signals. This may be because the vibrational excitation of the D2 molecule reduced the lifetime of the intermediate complex.

Nanoantennas for surface enhanced infrared spectroscopy: Effects of interaction and higher order resonant excitations

Directory of Open Access Journals (Sweden)

J. Aizpurua

2011-09-01

Full Text Available The sensitivity in surface enhanced infrared spectroscopy (SEIRS strongly depends on where the resonant excitation is spectrally located compared to the molecular vibration that is to be enhanced. In this contribution, we study the effect of coupling in the electromagnetic properties of 2D gold nanorod arrays in the IR. We also study the SEIRS activity of higher order resonant excitations in long nanoantennas to identify polaritonic signals of a supporting SiO2 layer with nanometer thickness (3 nm on a silicon substrate.

Effects of vibration frequency on vibration-assisted nano-scratch process of mono-crystalline copper via molecular dynamics simulation

Directory of Open Access Journals (Sweden)

Bo Zhu

2016-03-01

Full Text Available It has always been a critical issue to understand the material removal behavior of Vibration-Assisted Machining (VAM, especially on atomic level. To find out the effects of vibration frequency on material removal response, a three-dimensional molecular dynamics (MD model has been established in this research to investigate the effects of scratched groove, crystal defects on the surface quality, comparing with the Von Mises shear strain and tangential force in simulations during nano-scratching process. Comparisons are made among the results of simulations from different vibration frequency with the same scratching feed, depth, amplitude and crystal orientation. Copper potential in this simulation is Embedded-Atom Method (EAM potential. Interaction between copper and carbon atoms is Morse potential. Simulational results show that higher frequency can make groove smoother. Simulation with high frequency creates more dislocations to improve the machinability of copper specimen. The changing frequency does not have evident effects on Von Mises shear strain. Higher frequency can decrease the tangential force to reduce the consumption of cutting energy and tool wear. In conclusion, higher vibration frequency in VAM on mono-crystalline copper has positive effects on surface finish, machinablility and tool wear reduction.

Effects of vibration frequency on vibration-assisted nano-scratch process of mono-crystalline copper via molecular dynamics simulation

Energy Technology Data Exchange (ETDEWEB)

Zhu, Bo; Zhao, Hongwei, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com; Zhao, Dan; Zhang, Peng; Yang, Yihan; Han, Lei [School of Mechanical Science and Engineering, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China); Kui, Hailin, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com [School of Transportation, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China)

2016-03-15

It has always been a critical issue to understand the material removal behavior of Vibration-Assisted Machining (VAM), especially on atomic level. To find out the effects of vibration frequency on material removal response, a three-dimensional molecular dynamics (MD) model has been established in this research to investigate the effects of scratched groove, crystal defects on the surface quality, comparing with the Von Mises shear strain and tangential force in simulations during nano-scratching process. Comparisons are made among the results of simulations from different vibration frequency with the same scratching feed, depth, amplitude and crystal orientation. Copper potential in this simulation is Embedded-Atom Method (EAM) potential. Interaction between copper and carbon atoms is Morse potential. Simulational results show that higher frequency can make groove smoother. Simulation with high frequency creates more dislocations to improve the machinability of copper specimen. The changing frequency does not have evident effects on Von Mises shear strain. Higher frequency can decrease the tangential force to reduce the consumption of cutting energy and tool wear. In conclusion, higher vibration frequency in VAM on mono-crystalline copper has positive effects on surface finish, machinablility and tool wear reduction.

Coulomb excitation

International Nuclear Information System (INIS)

McGowan, F.K.; Stelson, P.H.

1974-01-01

The theory of Coulomb excitation and a brief review of pertinent treatments of the Coulomb excitation process that are useful for the analysis of experiments are given. Examples demonstrating the scope of nuclear structure information obtainable from gamma spectroscopy are presented. Direct Elambda excitation of 232 Th is discussed in terms of the one phonon octupole vibrational spectrum. B(MI) reduced transition probabilities resulting from Coulomb excitation of odd-A deformed nuclei with heavy ions are presented as a test of the rotational model. The use of gamma ray coincidence and particle-gamma coincidence as tools for investigating Coulomb excitation is discussed. (U.S.)

selective excitation of vibrational modes of polyatomic molecule

Indian Academy of Sciences (India)

Abstract. Mode-selective dynamics of triatomic molecule in the electronic ground state under continuous wave laser pulse is investigated for the discrete vibrational bound states. A non-perturbative approach has been used to analyse the vibrational couplings and dynamics of the molecule. Keywords. Polyatomic molecule ...

Nonresonant Multiple-Pulse Control of Molecular Motions in Liquid

Directory of Open Access Journals (Sweden)

Nikiforov V.G.

2015-01-01

Full Text Available We propose the implementation of the multiple-pulse excitation for manipulation of the molecular contributions to the optically-heterodyne-detected optical-Kerr-effect. The key parameters controlling the specificity of the multiple-pulse excitation scenarios are the pulses durations, the delays between pulses, the relation between the pump pulses amplitudes and the pulses polarizations. We model the high-order optical responses and consider some principles of the scenarios construction. We show that it is possible to adjust the excitation scenario in such a way that the some responses can be removed from detected signal along with the enhancement of the interested response amplitude. The theoretical analysis and first experimental data reveal that the multiple-pulse excitation technique can be useful for the selective spectroscopy of the molecular vibrations and rotations in liquid.

The high level vibration test program

International Nuclear Information System (INIS)

Hofmayer, C.H.; Curreri, J.R.; Park, Y.J.; Kato, W.Y.; Kawakami, S.

1989-01-01

As part of cooperative agreements between the US and Japan, tests have been performed on the seismic vibration table at the Tadotsu Engineering Laboratory of Nuclear Power Engineering Test Center (NUPEC) in Japan. The objective of the test program was to use the NUPEC vibration table to drive large diameter nuclear power piping to substantial plastic strain with an earthquake excitation and to compare the results with state-of-the-art analysis of the problem. The test model was subjected to a maximum acceleration well beyond what nuclear power plants are designed to withstand. A modified earthquake excitation was applied and the excitation level was increased carefully to minimize the cumulative fatigue damage due to the intermediate level excitations. Since the piping was pressurized, and the high level earthquake excitation was repeated several times, it was possible to investigate the effects of ratchetting and fatigue as well. Elastic and inelastic seismic response behavior of the test model was measured in a number of test runs with an increasing excitation input level up to the limit of the vibration table. In the maximum input condition, large dynamic plastic strains were obtained in the piping. Crack initiation was detected following the second maximum excitation run. Crack growth was carefully monitored during the next two additional maximum excitation runs. The final test resulted in a maximum crack depth of approximately 94% of the wall thickness. The HLVT (high level vibration test) program has enhanced understanding of the behavior of piping systems under severe earthquake loading. As in other tests to failure of piping components, it has demonstrated significant seismic margin in nuclear power plant piping

Rotational Laser Cooling of Vibrationally and Translationally Cold Molecular Ions

DEFF Research Database (Denmark)

Drewsen, Michael

2011-01-01

an excellent alternative to atomic qubits in the realization of a practical ion trap based quantum computer due to favourable internal state decoherence rates. In chemistry, state prepared molecular targets are an ideal starting point for uni-molecular reactions, including coherent control...... of photofragmentation through the application of various laser sources [5,6]. In cold bi-molecular reactions, where the effect of even tiny potential barriers becomes significant, experiments with state prepared molecules can yield important information on the details of the potential curves of the molecular complexes...... by sympathetic cooling with Doppler laser cooled Mg+ ions. Giving the time for the molecules to equilibrate internally to the room temperature blackbody radiation, the vibrational degree of freedom will freeze out, leaving only the rotational degree of freedom to be cooled. We report here on the implementation...

Vibration analysis and vibration damage assessment in nuclear and process equipment

International Nuclear Information System (INIS)

Pettigrew, M.J.; Taylor, C.E.; Fisher, N.J.; Yetisir, M.; Smith, B.A.W.

1997-01-01

Component failures due to excessive flow-induced vibration are still affecting the performance and reliability of process and nuclear components. The purpose of this paper is to discuss flow-induced vibration analysis and vibration damage prediction. Vibration excitation mechanisms are described with particular emphasis on fluid elastic instability. The dynamic characteristics of process and power equipment are explained. The statistical nature of some parameters, in particular support conditions, is discussed. The prediction of fretting-wear damage is approached from several points-of-view. An energy approach to formulate fretting-wear damage is proposed. (author)

Vibrational and electronic collisional-radiative model in air for Earth entry problems

Energy Technology Data Exchange (ETDEWEB)

Annaloro, Julien, E-mail: Julien.Annaloro@cnes.fr [CNES, 18 Avenue Edouard Belin, 31401 Toulouse Cedex 9 (France); CORIA - UMR 6614, Normandie Université, CNRS - Université et INSA de Rouen, Campus Universitaire du Madrillet, 76800 Saint-Etienne du Rouvray Cedex (France); Bultel, Arnaud, E-mail: Arnaud.Bultel@coria.fr [CORIA - UMR 6614, Normandie Université, CNRS - Université et INSA de Rouen, Campus Universitaire du Madrillet, 76800 Saint-Etienne du Rouvray Cedex (France)

2014-12-15

The two-temperature collisional-radiative model CoRaM-AIR, working over a wide range for pressure and temperatures, has been developed for the flow conditions around a space vehicle entering the Earth's atmosphere. The species N{sub 2}, O{sub 2}, NO, N, O, Ar, N{sub 2}{sup +}, O{sub 2}{sup +}, NO{sup +}, N{sup +}, O{sup +}, Ar{sup +}, and free electrons are taken into account. The model is vibrationally specific on the ground electronic state of N{sub 2}, O{sub 2}, and NO, and electronically specific for all species, with a total of 169 vibrational states and 829 electronic states, respectively. A wide set of elementary processes is considered under electron and heavy particle impact given the temperatures involved (up to 30 000 K). This set corresponds to almost 700 000 forward and backward elementary processes. The relaxation from initial thermal or chemical nonequilibrium is studied for dissociation-ionization situations in conditions related to the FIRE II flight experiment. Boltzmann plots clearly prove that the vibrational and electronic excitation distributions are far from being Boltzmanian. In particular, high-lying vibrational levels remain underpopulated for most of the duration of the relaxation. This relaxation can be separated in a first phase characterized by the dissociation and the excitation of the molecular species, and a second phase leading to the excitation and the ionization of the dissociation products. Owing to the vibrational relaxation, the time scales are slightly higher than the ones predicted by former kinetic mechanisms usually used in flow simulations. In the present FIRE II conditions, radiation does not play a significant role.

Some fundamental questions concerning the kinetic theory of electrons in molecular gases and the e H2 vibrational cross section controversy

Science.gov (United States)

Robson, R. E.; White, R. D.; Morrison, Michael A.

2003-10-01

We commence a fundamental re-examination of the kinetic theory of charged particle swarms in molecular gases, focusing on collisional excitation of molecular rotational and ro-vibrational states by electrons. Modern day analysis of electron swarms has been based upon the kinetic equation of Wang-Chang et al, which simply treats all processes as scalar energy excitations, and ignores angular momentum conservation and the vector dynamics associated with rotational excitation. It is pointed out that there is no alternative, more exact kinetic equation readily available for electrons which enables one to directly ascertain the degree of error introduced by this approximation. Thus in this preliminary study, we approach the problem indirectly, from the standpoint of the neutral molecules, using the Waldmann-Snider quantum kinetic equation, and insist that an electron-molecule collision must look the same from the perspective of both electron and molecule. We give a formula for quantitatively assessing the importance of scalar versus vectorial treatments of rotational excitation by looking at the post-collisional 'echo' produced by an electron swarm as it passes through the gas. It is then pointed out that in order to remedy any deficiency, it will be necessary to introduce a kinetic collisional operator non-local in space to properly account for angular momentum conservation, as has long been established in the literature. This is a major exercise and given the preliminary nature of this study, we consider the inclusion of such effects from a formal point of view only. In particular we show how non-local effects lead to a spatially dependent 'source' term in the equation of continuity, and hence to corrections for both drift velocity and diffusion coefficients. The magnitude of these corrections has yet to be established.

Some fundamental questions concerning the kinetic theory of electrons in molecular gases and the e-H2 vibrational cross section controversy

International Nuclear Information System (INIS)

Robson, R E; White, R D; Morrison, Michael A

2003-01-01

We commence a fundamental re-examination of the kinetic theory of charged particle swarms in molecular gases, focusing on collisional excitation of molecular rotational and ro-vibrational states by electrons. Modern day analysis of electron swarms has been based upon the kinetic equation of Wang-Chang et al, which simply treats all processes as scalar energy excitations, and ignores angular momentum conservation and the vector dynamics associated with rotational excitation. It is pointed out that there is no alternative, more exact kinetic equation readily available for electrons which enables one to directly ascertain the degree of error introduced by this approximation. Thus in this preliminary study, we approach the problem indirectly, from the standpoint of the neutral molecules, using the Waldmann-Snider quantum kinetic equation, and insist that an electron-molecule collision must look the same from the perspective of both electron and molecule. We give a formula for quantitatively assessing the importance of scalar versus vectorial treatments of rotational excitation by looking at the post-collisional 'echo' produced by an electron swarm as it passes through the gas. It is then pointed out that in order to remedy any deficiency, it will be necessary to introduce a kinetic collisional operator non-local in space to properly account for angular momentum conservation, as has long been established in the literature. This is a major exercise and given the preliminary nature of this study, we consider the inclusion of such effects from a formal point of view only. In particular we show how non-local effects lead to a spatially dependent 'source' term in the equation of continuity, and hence to corrections for both drift velocity and diffusion coefficients. The magnitude of these corrections has yet to be established

Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil

Science.gov (United States)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

2014-06-01

In the present work, the experimental and theoretical vibrational spectra of 5-hydroxymethyluracil were investigated. The FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase was recorded. The geometric parameters (bond lengths and bond angles), vibrational frequencies, Infrared intensities of the title molecule in the ground state were calculated using density functional B3LYP and M06-2X methods with the 6-311++G(d,p) basis set for the first time. The optimized geometric parameters and theoretical vibrational frequencies were found to be in good agreement with the corresponding experimental data, and with the results found in the literature. The vibrational frequencies were assigned based on the potential energy distribution using the VEDA 4 program. The dimeric form of 5-hydroxymethyluracil molecule was also simulated to evaluate the effect of intermolecular hydrogen bonding on its vibrational frequencies. It was observed that the Nsbnd H stretching modes shifted to lower frequencies, while its in-plane and out-of-plane bending modes shifted to higher frequencies due to the intermolecular Nsbnd H⋯O hydrogen bond. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and diagrams were presented.

Quantum dynamics of vibrational excitations and vibrational charge ...

Indian Academy of Sciences (India)

Administrator

Dedicated to the memory of the late Professor S K Rangarajan ... Department of Chemistry, Indian Institute of Technology Madras, Chennai 600 036. # ... likely ways to improve the results are discussed in terms of the inclusion of higher excited ...

Electron scattering by CO2: Elastic scattering, rotational excitation, and excitation of the asymmetric stretch at 10 eV impact energy

International Nuclear Information System (INIS)

Thirumalai, D.; Onda, K.; Truhlar, D.G.

1981-01-01

Coupled-channels calculations based on an effective potential are presented for electron scattering by CO 2 at 10 eV impact energy. The processes studied are pure elastic scattering, rotational excitation, and vibrational excitation of the asymmetric stretch; the vibrational excitation is always accompanied by rotational excitation. The quantities calculated are differential, partial, integral, and momentum transfer cross sections, both state to state and summed over final rotational states for a given final vibrational level. The effective potential is based on the INDOX2/1s method for the static and polarization potentials and the semiclassical exchange approximation for the exchange potential. There are no empirical parameters. The present calculations are compared to experiment and to previous calculations where available, and we also perform calculations with an altered polarization potential to further elucidate the reasons for the differences from one of the previous calculations. The agreement of the present results with the experimental rotationally summed, vibrationally inelastic differential cross section is excellent

Multipole pair vibrations in superfluid 3He

International Nuclear Information System (INIS)

Baldo, M.; Giansiracusa, G.; Lombardo, U.; Pucci, R.; Petronio, G.

1978-01-01

Starting from a path integral formation of the 3 He superfluidity, the authors study the pair vibrations around the BCS solution. For both the BW and ABM states get a set of possible excitations. In particular it is shown that a new type of excitation is present for pure 1 = 2 spin singlet vibration. (Auth.)

Possible interaction between thermal electrons and vibrationally excited N2 in the lower E-region

Directory of Open Access Journals (Sweden)

K.-I. Oyama

2011-03-01

Full Text Available As one of the tasks to find the energy source(s of thermal electrons, which elevate(s electron temperature higher than neutral temperature in the lower ionosphere E-region, energy distribution function of thermal electron was measured with a sounding rocket at the heights of 93–131 km by the applying second harmonic method. The energy distribution function showed a clear hump at the energy of ~0.4 eV. In order to find the reason of the hump, we conducted laboratory experiment. We studied difference of the energy distribution functions of electrons in thermal energy range, which were measured with and without EUV radiation to plasma of N2/Ar and N2/O2 gas mixture respectively. For N2/Ar gas mixture plasma, the hump is not clearly identified in the energy distribution of thermal electrons. On the other hand for N2/O2 gas mixture, which contains vibrationally excited N2, a clear hump is found when irradiated by EUV. The laboratory experiment seems to suggest that the hump is produced as a result of interaction between vibrationally excited N2 and thermal electrons, and this interaction is the most probable heating source for the electrons of thermal energy range in the lower E-region. It is also suggested that energy distribution of the electrons in high energy part may not be Maxwellian, and DC probe measures the electrons which are non Maxwellian, and therefore "electron temperature" is calculated higher.

Synchronization of Two Non-Identical Coupled Exciters in a Non-Resonant Vibrating System of Linear Motion. Part I: Theoretical Analysis

Directory of Open Access Journals (Sweden)

Chunyu Zhao

2009-01-01

Full Text Available In this paper an analytical approach is proposed to study the feature of frequency capture of two non-identical coupled exciters in a non-resonant vibrating system. The electromagnetic torque of an induction motor in the quasi-steady-state operation is derived. With the introduction of two perturbation small parameters to average angular velocity of two exciters and their phase difference, we deduce the Equation of Frequency Capture by averaging two motion equations of two exciters over their average period. It converts the synchronization problem of two exciters into that of existence and stability of zero solution for the Equation of Frequency Capture. The conditions of implementing frequency capture and that of stabilizing synchronous operation of two motors have been derived. The concept of torque of frequency capture is proposed to physically explain the peculiarity of self-synchronization of the two exciters. An interesting conclusion is reached that the moments of inertia of the two exciters in the Equation of Frequency Capture reduce and there is a coupling moment of inertia between the two exciters. The reduction of moments of inertia and the coupling moment of inertia have an effect on the stability of synchronous operation.

Damping of vibrational excitations in glasses at terahertz frequency: The case of 3-methylpentane

KAUST Repository

Baldi, Giacomo

2017-10-24

We report a compared analysis of inelastic X ray scattering (IXS) and of low frequency Raman data of glassy 3-methylpentane. The IXS spectra have been analysed allowing for the existence of two distinct excitations at each scattering wavevector obtaining a consistent interpretation of the spectra. In particular, this procedure allows us to interpret the linewidth of the modes in terms of a simple model which relates them to the width of the first sharp diffraction peak in the static structure factor. In this model, the width of the modes arises from the blurring of the dispersion curves which increases approaching the boundary of the first pseudo-Brillouin zone. The position of the boson peak contribution to the density of vibrational states derived from the Raman scattering measurements is in agreement with the interpretation of the two excitations in terms of a longitudinal mode and a transverse mode, the latter being a result of the mixed character of the transverse modes away from the center of the pseudo-Brillouin zone.

Asymptotic theory of neutral stability of the Couette flow of a vibrationally excited gas

Science.gov (United States)

Grigor'ev, Yu. N.; Ershov, I. V.

2017-01-01

An asymptotic theory of the neutral stability curve for a supersonic plane Couette flow of a vibrationally excited gas is developed. The initial mathematical model consists of equations of two-temperature viscous gas dynamics, which are used to derive a spectral problem for a linear system of eighth-order ordinary differential equations within the framework of the classical linear stability theory. Unified transformations of the system for all shear flows are performed in accordance with the classical Lin scheme. The problem is reduced to an algebraic secular equation with separation into the "inviscid" and "viscous" parts, which is solved numerically. It is shown that the thus-calculated neutral stability curves agree well with the previously obtained results of the direct numerical solution of the original spectral problem. In particular, the critical Reynolds number increases with excitation enhancement, and the neutral stability curve is shifted toward the domain of higher wave numbers. This is also confirmed by means of solving an asymptotic equation for the critical Reynolds number at the Mach number M ≤ 4.

Damping of vibrational excitations in glasses at terahertz frequency: The case of 3-methylpentane

KAUST Repository

Baldi, Giacomo; Benassi, Paola; Fontana, Aldo; Giugni, Andrea; Monaco, Giulio; Nardone, Michele; Rossi, Flavio

2017-01-01

We report a compared analysis of inelastic X ray scattering (IXS) and of low frequency Raman data of glassy 3-methylpentane. The IXS spectra have been analysed allowing for the existence of two distinct excitations at each scattering wavevector obtaining a consistent interpretation of the spectra. In particular, this procedure allows us to interpret the linewidth of the modes in terms of a simple model which relates them to the width of the first sharp diffraction peak in the static structure factor. In this model, the width of the modes arises from the blurring of the dispersion curves which increases approaching the boundary of the first pseudo-Brillouin zone. The position of the boson peak contribution to the density of vibrational states derived from the Raman scattering measurements is in agreement with the interpretation of the two excitations in terms of a longitudinal mode and a transverse mode, the latter being a result of the mixed character of the transverse modes away from the center of the pseudo-Brillouin zone.

Nonlinear excitations in two-dimensional molecular structures with impurities

DEFF Research Database (Denmark)

Gaididei, Yuri Borisovich; Rasmussen, Kim; Christiansen, Peter Leth

1995-01-01

We study the nonlinear dynamics of electronic excitations interacting with acoustic phonons in two-dimensional molecular structures with impurities. We show that the problem is reduced to the nonlinear Schrodinger equation with a varying coefficient. The latter represents the influence...... of the impurity. Transforming the equation to the noninertial frame of reference coupled with the center of mass we investigate the soliton behavior in the close vicinity of the impurity. With the help of the lens transformation we show that the soliton width is governed by an Ermakov-Pinney equation. We also...... excitations. Analytical results are in good agreement with numerical simulations of the nonlinear Schrodinger equation....

Hyperfine-resolved transition frequency list of fundamental vibration bands of H35Cl and H37Cl

Science.gov (United States)

Iwakuni, Kana; Sera, Hideyuki; Abe, Masashi; Sasada, Hiroyuki

2014-12-01

Sub-Doppler resolution spectroscopy of the fundamental vibration bands of H35Cl and H37Cl has been carried out from 87.1 to 89.9 THz. We have determined the absolute transition frequencies of the hyperfine-resolved R(0) to R(4) transitions with a typical uncertainty of 10 kHz. We have also yielded six molecular constants for each isotopomer in the vibrational excited state, which reproduce the determined frequencies with a standard deviation of about 10 kHz.

Supercritical Nonlinear Vibration of a Fluid-Conveying Pipe Subjected to a Strong External Excitation

Directory of Open Access Journals (Sweden)

Yan-Lei Zhang

2016-01-01

Full Text Available Nonlinear vibration of a fluid-conveying pipe subjected to a transverse external harmonic excitation is investigated in the case with two-to-one internal resonance. The excitation amplitude is in the same magnitude of the transverse displacement. The fluid in the pipes flows in the speed larger than the critical speed so that the straight configuration becomes an unstable equilibrium and two curved configurations bifurcate as stable equilibriums. The motion measured from each of curved equilibrium configurations is governed by a nonlinear integro-partial-differential equation with variable coefficients. The Galerkin method is employed to discretize the governing equation into a gyroscopic system consisting of a set of coupled nonlinear ordinary differential equations. The method of multiple scales is applied to analyze approximately the gyroscopic system. A set of first-order ordinary differential equations governing the modulations of the amplitude and the phase are derived via the method. In the supercritical regime, the subharmonic, superharmonic, and combination resonances are examined in the presence of the 2 : 1 internal resonance. The steady-state responses and their stabilities are determined. The various jump phenomena in the amplitude-frequency response curves are demonstrated. The effects of the viscosity, the excitation amplitude, the nonlinearity, and the flow speed are observed. The analytical results are supported by the numerical integration.

Simple systematization of vibrational excitation cross-section calculations for resonant electron-molecule scattering in the boomerang and impulse models.

Science.gov (United States)

Sarma, Manabendra; Adhikari, S; Mishra, Manoj K

2007-01-28

Vibrational excitation (nu(f), where psi(nu(i))(R,t) approximately =e(-iH(A(2))-(R)t/h phi(nu(i))(R) with time evolution under the influence of the resonance anionic Hamiltonian H(A(2) (-))(A(2) (-)=N(2)(-)/H(2) (-)) implemented using Lanczos and fast Fourier transforms. The target (A(2)) vibrational eigenfunctions phi(nu(i))(R) and phi(nu(f))(R) are calculated using Fourier grid Hamiltonian method applied to potential energy (PE) curves of the neutral target. Application of this simple systematization to calculate vibrational structure in e-N(2) and e-H(2) scattering cross-sections provides mechanistic insights into features underlying presence/absence of structure in e-N(2) and e-H(2) scattering cross-sections. The results obtained with approximate PE curves are in reasonable agreement with experimental/calculated cross-section profiles, and cross correlation functions provide a simple demarcation between the boomerang and impulse models.

Molecular Structure And Vibrational Frequencies of Tetrafluoro isophthalonitrile By Hartree-Fock And Density Functional Theory Calculations

International Nuclear Information System (INIS)

Ayikoglu, A.

2008-01-01

The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters

On the O2(a1Δ) quenching by vibrationally excited ozone

Science.gov (United States)

Azyazov, V. N.; Mikheyev, P. A.; Heaven, M. C.

2010-09-01

The development of a discharge oxygen iodine laser (DOIL) requires efficient production of singlet delta oxygen (O2(a)) in electric discharge. It is important to understand the mechanisms by which O2(a) is quenched in these devices. To gain understanding of this mechanisms quenching of O2(a) in O(3P)/O2/O3/CO2/He/Ar mixtures has been investigated. Oxygen atoms and singlet oxygen molecules were produced by the 248 nm laser photolysis of ozone. The kinetics of O2(a) quenching were followed by observing the 1268 nm fluorescence of the O2 a --> X transition. Fast quenching of O2(a) in the presence of oxygen atoms and molecules was observed. The mechanism of the process has been examined using kinetic models, which indicate that quenching by vibrationally excited ozone is the dominant reaction.

Surface vibrational spectroscopy

International Nuclear Information System (INIS)

Erskine, J.L.

1984-01-01

A brief review of recent studies which combine measurements of surface vibrational energies with lattice dynamical calculations is presented. These results suggest that surface vibrational spectroscopy offers interesting prospects for use as a molecular-level probe of surface geometry, adsorbate bond distances and molecular orientations

Molecular rotation-vibration dynamics of low-symmetric hydrate crystal in the terahertz region.

Science.gov (United States)

Fu, Xiaojian; Wu, Hongya; Xi, Xiaoqing; Zhou, Ji

2014-01-16

The rotational and vibrational dynamics of molecules in copper sulfate pentahydrate crystal are investigated with terahertz dielectric spectra. It is shown that the relaxation-like dielectric dispersion in the low frequency region is related to the reorientation of water molecules under the driving of terahertz electric field, whereas the resonant dispersion can be ascribed to lattice vibration. It is also found that, due to the hydrogen-bond effect, the vibrational mode at about 1.83 THz along [-111] direction softens with decreasing temperature, that is, the crystal expands in this direction when cooled. On the contrary, the mode hardens in the direction perpendicular to [-111] during the cooling process. This contributes to the further understanding of the molecular structure and bonding features of hydrate crystals.

The recruiter's excitement--features of thoracic vibrations during the honey bee's waggle dance related to food source profitability.

Science.gov (United States)

Hrncir, Michael; Maia-Silva, Camila; Mc Cabe, Sofia I; Farina, Walter M

2011-12-01

The honey bee's waggle dance constitutes a remarkable example of an efficient code allowing social exploitation of available feeding sites. In addition to indicating the position (distance, direction) of a food patch, both the occurrence and frequency of the dances depend on the profitability of the exploited resource (sugar concentration, solution flow rate). During the waggle dance, successful foragers generate pulsed thoracic vibrations that putatively serve as a source of different kinds of information for hive bees, who cannot visually decode dances in the darkness of the hive. In the present study, we asked whether these vibrations are a reliable estimator of the excitement of the dancer when food profitability changes in terms of both sugar concentration and solution flow rate. The probability of producing thoracic vibrations as well as several features related to their intensity during the waggle phase (pulse duration, velocity amplitude, duty cycle) increased with both these profitability variables. The number of vibratory pulses, however, was independent of sugar concentration and reward rate exploited. Thus, pulse number could indeed be used by dance followers as reliable information about food source distance, as suggested in previous studies. The variability of the dancer's thoracic vibrations in relation to changes in food profitability suggests their role as an indicator of the recruiter's motivational state. Hence, the vibrations could make an important contribution to forager reactivation and, consequently, to the organisation of collective foraging processes in honey bees.

Rotational-vibrational states of nonaxial deformable even-even nuclei

International Nuclear Information System (INIS)

Porodzinskii, Yu.V.; Sukhovitskii, E.Sh.

1991-01-01

The rotational-vibrational excitations of nonaxial even-even nuclei are studied on the basis of a Hamiltonian operator with five dynamical variables. Explicit forms of the wave functions and energies of the rotational-vibrational excitations of such nuclei are obtained. The experimental energies of excited positive-parity states of the 238 U nucleus and those calculated in terms of the model discussed in the article are compared

Giant resonances on excited states

International Nuclear Information System (INIS)

Besold, W.; Reinhard, P.G.; Toepffer, C.

1984-01-01

We derive modified RPA equations for small vibrations about excited states. The temperature dependence of collective excitations is examined. The formalism is applied to the ground state and the first excited state of 90 Zr in order to confirm a hypothesis which states that not only the ground state but every excited state of a nucleus has a giant resonance built upon it. (orig.)

Vibration Analysis of Beam and Block Precast Slab System due to Human Vibrations

Science.gov (United States)

Chik, T. N. T.; Kamil, M. R. H.; Yusoff, N. A.

2018-04-01

Beam and block precast slabs system are very efficient which generally give maximum structural performance where their voids based on the design of the unit soffit block allow a significant reduction of the whole slab self-weight. Initially for some combinations of components or the joint connection of the structural slab, this structural system may be susceptible to excessive vibrations that could effects the performance and also serviceability. Dynamic forces are excited from people walking and jumping which produced vibrations to the slab system in the buildings. Few studies concluded that human induced vibration on precast slabs system may be harmful to structural performance and mitigate the human comfort level. This study will investigate the vibration analysis of beam and block precast slab by using finite element method at the school building. Human activities which are excited from jumping and walking will induce the vibrations signal to the building. Laser Doppler Vibrometer (LDV) was used to measure the dynamic responses of slab towards the vibration sources. Five different points were assigned specifically where each of location will determine the behaviour of the entire slabs. The finite element analyses were developed in ABAQUS software and the data was further processed in MATLAB ModalV to assess the vibration criteria. The results indicated that the beam and block precast systems adequate enough to the vibration serviceability and human comfort criteria. The overall vibration level obtained was fell under VC-E curve which it is generally under the maximum permissible level of vibrations. The vibration level on the slab is acceptable within the limit that have been used by Gordon.

Piezoelectric energy harvesting from broadband random vibrations

International Nuclear Information System (INIS)

Adhikari, S; Friswell, M I; Inman, D J

2009-01-01

Energy harvesting for the purpose of powering low power electronic sensor systems has received explosive attention in the last few years. Most works using deterministic approaches focusing on using the piezoelectric effect to harvest ambient vibration energy have concentrated on cantilever beams at resonance using harmonic excitation. Here, using a stochastic approach, we focus on using a stack configuration and harvesting broadband vibration energy, a more practically available ambient source. It is assumed that the ambient base excitation is stationary Gaussian white noise, which has a constant power-spectral density across the frequency range considered. The mean power acquired from a piezoelectric vibration-based energy harvester subjected to random base excitation is derived using the theory of random vibrations. Two cases, namely the harvesting circuit with and without an inductor, have been considered. Exact closed-form expressions involving non-dimensional parameters of the electromechanical system have been given and illustrated using numerical examples

Piezoelectric energy harvesting from broadband random vibrations

Science.gov (United States)

Adhikari, S.; Friswell, M. I.; Inman, D. J.

2009-11-01

Energy harvesting for the purpose of powering low power electronic sensor systems has received explosive attention in the last few years. Most works using deterministic approaches focusing on using the piezoelectric effect to harvest ambient vibration energy have concentrated on cantilever beams at resonance using harmonic excitation. Here, using a stochastic approach, we focus on using a stack configuration and harvesting broadband vibration energy, a more practically available ambient source. It is assumed that the ambient base excitation is stationary Gaussian white noise, which has a constant power-spectral density across the frequency range considered. The mean power acquired from a piezoelectric vibration-based energy harvester subjected to random base excitation is derived using the theory of random vibrations. Two cases, namely the harvesting circuit with and without an inductor, have been considered. Exact closed-form expressions involving non-dimensional parameters of the electromechanical system have been given and illustrated using numerical examples.

Vibrational energy transfer in selectively excited diatomic molecules. [Relaxation rates, self-relaxation, upper limits

Energy Technology Data Exchange (ETDEWEB)

Dasch, C.J.

1978-09-01

Single rovibrational states of HCl(v=2), HBr(v=2), DCl(v=2), and CO(v=2) were excited with a pulsed optical parametric oscillator (OPO). Total vibrational relaxation rates near - resonance quenchers were measured at 295/sup 0/K using time resolved infrared fluorescence. These rates are attributed primarily to V - V energy transfer, and they generally conform to a simple energy gap law. A small deviation was found for the CO(v) + DCl(v') relaxation rates. Upper limits for the self relaxation by V - R,T of HCl(v=2) and HBr(v=2) and for the two quantum exchange between HCl and HBr were determined. The HF dimer was detected at 295/sup 0/K and 30 torr HF pressure with an optoacoustic spectrometer using the OPO. Pulsed and chopped, resonant and non-resonant spectrophones are analyzed in detail. From experiments and first order perturbation theory, these V - V exchange rates appear to behave as a first order perturbation in the vibrational coordinates. The rotational dynamics are known to be complicated however, and the coupled rotational - vibrational dynamics were investigated theoreticaly in infinite order by the Dillon and Stephenson and the first Magnus approximations. Large ..delta..J transitions appear to be important, but these calculations differ by orders of magnitude on specific rovibrational transition rates. Integration of the time dependent semiclassical equations by a modified Gordon method and a rotationally distorted wave approximation are discussed as methods which would treat the rotational motion more accurately. 225 references.

Molecular cavity optomechanics as a theory of plasmon-enhanced Raman scattering.

Science.gov (United States)

Roelli, Philippe; Galland, Christophe; Piro, Nicolas; Kippenberg, Tobias J

2016-02-01

The exceptional enhancement of Raman scattering by localized plasmonic resonances in the near field of metallic nanoparticles, surfaces or tips (SERS, TERS) has enabled spectroscopic fingerprinting down to the single molecule level. The conventional explanation attributes the enhancement to the subwavelength confinement of the electromagnetic field near nanoantennas. Here, we introduce a new model that also accounts for the dynamical nature of the plasmon-molecule interaction. We thereby reveal an enhancement mechanism not considered before: dynamical backaction amplification of molecular vibrations. We first map the system onto the canonical Hamiltonian of cavity optomechanics, in which the molecular vibration and the plasmon are parametrically coupled. We express the vacuum optomechanical coupling rate for individual molecules in plasmonic 'hot-spots' in terms of the vibrational mode's Raman activity and find it to be orders of magnitude larger than for microfabricated optomechanical systems. Remarkably, the frequency of commonly studied molecular vibrations can be comparable to or larger than the plasmon's decay rate. Together, these considerations predict that an excitation laser blue-detuned from the plasmon resonance can parametrically amplify the molecular vibration, leading to a nonlinear enhancement of Raman emission that is not predicted by the conventional theory. Our optomechanical approach recovers known results, provides a quantitative framework for the calculation of cross-sections, and enables the design of novel systems that leverage dynamical backaction to achieve additional, mode-selective enhancements. It also provides a quantum mechanical framework to analyse plasmon-vibrational interactions in terms of molecular quantum optomechanics.

Interrogating the vibrational relaxation of highly excited polyatomics with time-resolved diode laser spectroscopy: C6H6, C6D6, and C6F6+CO2

International Nuclear Information System (INIS)

Sedlacek, A.J.; Weston, R.E. Jr.; Flynn, G.W.

1991-01-01

The vibrational relaxation of highly excited ground state benzene, benzene d 6 , and hexafluorobenzene by CO 2 has been investigated with high resolution diode laser spectroscopy. The vibrationally hot polyatomics are formed by single photon 248 nm excitation to the S 1 state followed by rapid radiationless transitions. It has been found that in all cases less than 1% of the energy initially present in the polyatomics is deposited into the high frequency mode of CO 2 (ν 3 ). An investigation of the CO 2 (00 0 1) nascent rotational distribution under single collision conditions reveals that very little rotational excitation accompanies vibrational energy transfer to the ν 3 mode. The CO 2 (ν 3 ) rotational states can be described by temperatures, T rot , as follows: C 6 H 6 , T rot =360±30 K; C 6 D 6 , T rot =350±35 K and C 6 F 6 , T rot =340±23 K. An estimate of left-angle ΔE right-angle ν3 , the mean energy transferred to the CO 2 ν 3 mode per collision, suggests that as the availability of low frequency modes in the excited molecule increases, less energy is deposited into the high frequency mode of CO 2 . Finally, evidence is presented suggesting that even at moderate laser fluences, the two-photon ionization of benzene can lead to substantial CO 2 ν 3 excitation via electron+CO 2 inelastic collisions

Dynamic analysis of electron density in the course of the internal motion of molecular system

International Nuclear Information System (INIS)

Tachibana, A.; Hori, K.; Asai, Y.; Yamabe, T.

1984-01-01

The general dynamic aspect of electron density of a molecular system is studied on the basis of the general equation of the electron orbital which is formulated for the dynamic study of electronic motion. The newly defined electron orbital incorporates the dynamics of molecular vibration into the electronic structures. In this scheme, the change of electron distribution caused by excitation of vibrational state is defined as the ''dynamic electron transfer.'' The dynamic electron density is found to have the remarkable ''additive'' property. The time-dependent aspect of the dynamic electron redistribution is also analyzed on the basis of the ''coherent state.'' The new method relates the classical vibrational amplitude to the quantum number of the vibrational state. As a preliminary application of the present treatment, the dynamic electron densities of H 2 , HD, HT, HF, and HCl molecules are calculated by use of ab initio molecular orbital method

Theoretical investigation of molecular structure and vibrational spectra of 4,5-bis-(2-isopropyl-5- methylphenoxy) phthalonitrile molecule

International Nuclear Information System (INIS)

Avci, D.

2005-01-01

The molecular geometry and vibrational frequencies of 4,5-bis-(2-isopropyl-5- methylphenoxy) phthalonitrile in the ground state have been calculated using the Hartree- Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of 4,5-bis-(2-isopropyl-5-methylphenoxy) phthalonitrile with calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems

Modeling and Parameter Identification of the Vibration Characteristics of Armature Assembly in a Torque Motor of Hydraulic Servo Valves under Electromagnetic Excitations

Directory of Open Access Journals (Sweden)

Jinghui Peng

2014-07-01

Full Text Available The resonance of the armature assembly is the main problem leading to the fatigue of the spring pipe in a torque motor of hydraulic servo valves, which can cause the failure of servo valves. To predict the vibration characteristics of the armature assembly, this paper focuses on the mathematical modeling of the vibration characteristics of armature assembly in a hydraulic servo valve and the identification of parameters in the models. To build models more accurately, the effect of the magnetic spring is taken into account. Vibration modal analysis is performed to obtain the mode shapes and natural frequencies, which are necessary to implement the identification of damping ratios in the mathematical models. Based on the mathematical models for the vibration characteristics, the harmonic responses of the armature assembly are analyzed using the finite element method and measured under electromagnetic excitations. The simulation results agree well with the experimental studies.

Excited-state lifetimes of far-infrared collective modes in proteins

NARCIS (Netherlands)

Xie, A.; van der Meer, L.; Austin, R. H.

2002-01-01

Vibrational excitations of low frequency collective modes are essential for functionally important conformational transitions in proteins. Here we report the first direct measurement on the lifetime of vibrational excitations of the collective modes at 87 pm (115 cm(-1)) in bacteriorhodopsin, a

Fragmentation of two-phonon {gamma}-vibrational strength in deformed nuclei

Energy Technology Data Exchange (ETDEWEB)

Wu, C.Y.; Cline, D. [Univ. of Rochester, NY (United States)

1996-12-31

Rotational and vibrational modes of collective motion. are very useful in classifying the low-lying excited states in deformed nuclei. The rotational mode of collective motion is characterized by rotational bands having correlated level energies and strongly-enhanced E2 matrix elements. The lowest intrinsic excitation with I,K{sup {pi}} = 2,2{sup +} in even-even deformed nuclei, typically occurring at {approx}1 MeV, is classified as a one-phonon {gamma}-vibration state. In a pure harmonic vibration limit, the expected two-phonon {gamma}-vibration states with I,K{sup {pi}} = 0,0{sup +} and 4,4{sup +} should have excitation energies at twice that of the I,K{sup {pi}} = 2,2{sup +} excitation, i.e. {approx}2 MeV, which usually is above the pairing gap leading to possible mixing with two-quasiparticle configurations. Therefore, the question of the localization of two-phonon {gamma}-vibration strength has been raised because mixing may lead to fragmentation of the two-phonon strength over a range of excitation energy. For several well-deformed nuclei, an assignment of I,K{sup {pi}}=4,4{sup +} states as being two-phonon vibrational excitations has been suggested based on the excitation energies and the predominant {gamma}-ray decay to the I,K{sup {pi}}=2,2{sup +} state. However, absolute B(E2) values connecting the presumed two- and one-phonon states are the only unambiguous measure of double phonon excitation. Such B(E2) data are available for {sup 156}Gd, {sup 160}Dy, {sup 168}Er, {sup 232}Th, and {sup 186,188,190,192}Os. Except for {sup 160}Dy, the measured B(E2) values range from 2-3 Weisskopf units in {sup 156}Gd to 10-20 Weisskopf units in osmium nuclei; enhancement that is consistent with collective modes of motion.

Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

Energy Technology Data Exchange (ETDEWEB)

Barton, Dennis; König, Carolin; Neugebauer, Johannes, E-mail: j.neugebauer@uni-muenster.de [Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster (Germany)

2014-10-28

The vibrational coarse structure and the band shapes of electronic absorption spectra are often dominated by just a few molecular vibrations. By contrast, the simulation of the vibronic structure even in the simplest theoretical models usually requires the calculation of the entire set of normal modes of vibration. Here, we exploit the idea of the mode-tracking protocol [M. Reiher and J. Neugebauer, J. Chem. Phys. 118, 1634 (2003)] in order to directly target and selectively calculate those normal modes which have the largest effect on the vibronic band shape for a certain electronic excitation. This is achieved by defining a criterion for the importance of a normal mode to the vibrational progressions in the absorption band within the so-called “independent mode, displaced harmonic oscillator” (IMDHO) model. We use this approach for a vibronic-structure investigation for several small test molecules as well as for a comparison of the vibronic absorption spectra of a truncated chlorophyll a model and the full chlorophyll a molecule. We show that the method allows to go beyond the often-used strategy to simulate absorption spectra based on broadened vertical excitation peaks with just a minimum of computational effort, which in case of chlorophyll a corresponds to about 10% of the cost for a full simulation within the IMDHO approach.

Vibration mechanism of fuel rod in axial flow

International Nuclear Information System (INIS)

Kang, Heung Seok; Yoon, Kyung Ho; Kim, Hyung Kyu; Song, Kee Nam

1998-08-01

This is a review on the previous researches for the vibration of fuel rod induced by axial flow. The analysis methods are classified into three categories accordingly as the researchers postulate the vibration to be self-excited, forced and parametric; the self-excited mechanism by Burgreen and Quinn, the forced one by Reavis, Gorman, kanazawa, and S. Chen, and the parametric one by Y. Chen. Quinn supposed that the centrifugal force by flow exaggerated the natural bow in the cylinder, and the flexural force by it diminished the bow by turns; this interactive motion leaded cylinder to vibration. The supporters to the forced mechanism considered the forces arising from pressure perturbation within the boundary layers as vibrating sources. Y. Chen insisted that the cylinder could only be excited to vibration in resonance by the small oscillation of mean flow velocity. The previous studies were based on the simple boundary conditions such as hinged-hinged or fixed-fixed single span. Therefore, for the more accurate prediction of the fuel rod vibration in reactor, the further studies need to reflect the actual boundary conditions of the fuel rod like axial force and continuous supports by grids. (author). 25 refs

Comparative studies on molecular structure, vibrational spectra and hyperpolarizabilies of NLO chromophore Ethyl 4-Dimethylaminobenzoate

Science.gov (United States)

Amalanathan, M.; Jasmine, G. Femina; Roy, S. Dawn Dharma

2017-08-01

The molecular structure, vibrational spectra and polarizabilities of Ethyl 4-Dimethylaminobenzoate (EDAB) was investigated by density functional theory employing Becke's three parameter hybrid exchange functional with Lee-Yang-Parr (B3LYP) co-relational functional involving 6-311++G(d,p) basis set and compared with some other levels. A detailed interpretation of the IR and Raman spectra of EDBA have been reported and analyzed. Complete vibrational assignments of the vibrational modes have been done on the basis of the potential energy distribution (TED) using VEDA software. The molecular electrostatic potential mapped onto total density surface has been obtained. A study on the electronic properties, such as absorption wavelength, and frontier molecular orbitals energy, was performed using DFT approach. The stability of the molecule arising from hyper conjugative interactions and accompanying charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The natural and Mulliken charge also calculated and compared with different level of calculation. The dipole moment, polarizability and first, second order hyperpolarizabilities of the title molecule were calculated and compared with the experimental values. The energy gap between frontier orbitals has been used along with electric moments and first order hyperpolarizability, to understand the non linear optical (NLO) activity of the molecule. The NLO activity of molecule was confirmed by SHG analysis.

Charmonium non-potential excitations

International Nuclear Information System (INIS)

Borue, V.Y.; Khokhlachev, S.B.

1990-01-01

Within the framework of an effective theory of quantum gluodynamics formulated earlier in terms of the glueball degrees of freedom, the excitations of gluon bunch formed by heavy quark and antiquark are considered. It is shown that these excitations correspond to the vibration of the gluon bunch shape and lie nearly 800 MeV higher than the charmonium ground state. The consequences of the existence of these excitations are discussed

Analytical and molecular dynamical investigations of the influence of molecular vibrations upon the (e,2e) electron momentum distributions of furan

International Nuclear Information System (INIS)

Morini, F; Deleuze, M S; Watanabe, N; Takahashi, M

2015-01-01

The role of molecular vibrations has been theoretically investigated in the electronic ground state on the (e, 2e) valence orbital momentum profiles of furan by means of two complementary approaches. The first one relies upon the principles of Born-Oppenheimer Molecular Dynamics (BOMD), whereas the second one, referred as Harmonic Analytical Quantum Mechanical (HAQM) approach, includes on quantum-mechanical (paper)

Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?

International Nuclear Information System (INIS)

Schmidt, J.R.; Roberts, S.T.; Loparo, J.J.; Tokmakoff, A.; Fayer, M.D.; Skinner, J.L.

2007-01-01

Vibrational spectroscopy can provide important information about structure and dynamics in liquids. In the case of liquid water, this is particularly true for isotopically dilute HOD/D 2 O and HOD/H 2 O systems. Infrared and Raman line shapes for these systems were measured some time ago. Very recently, ultrafast three-pulse vibrational echo experiments have been performed on these systems, which provide new, exciting, and important dynamical benchmarks for liquid water. There has been tremendous theoretical effort expended on the development of classical simulation models for liquid water. These models have been parameterized from experimental structural and thermodynamic measurements. The goal of this paper is to determine if representative simulation models are consistent with steady-state, and especially with these new ultrafast, experiments. Such a comparison provides information about the accuracy of the dynamics of these simulation models. We perform this comparison using theoretical methods developed in previous papers, and calculate the experimental observables directly, without making the Condon and cumulant approximations, and taking into account molecular rotation, vibrational relaxation, and finite excitation pulses. On the whole, the simulation models do remarkably well; perhaps the best overall agreement with experiment comes from the SPC/E model

Two-phase flow induced parametric vibrations in structural systems

International Nuclear Information System (INIS)

Hara, Fumio

1980-01-01

This paper is divided into two parts concerning piping systems and a nuclear fuel pin system. The significant experimental results concerning the random vibration induced in an L-shaped pipe by air-water two-phase flow and the theoretical analysis of the vibration are described in the first part. It was clarified for the first time that the parametric excitation due to the periodic changes of system mass, centrifugal force and Coriolis force was the mechanism of exciting the vibration. Moreover, the experimental and theoretical analyses of the mechanism of exciting vibration by air-water two-phase flow in a straight, horizontal pipe were carried out, and the first natural frequency of the piping system was strongly related to the dominant frequency of void signals. The experimental results on the vibration of a nuclear fuel pin model in parallel air-water two-phase flow are reported in the latter part. The relations between vibrational strain variance and two-phase flow velocity or pressure fluctuation, and the frequency characteristics of vibrational strain variance were obtained. The theoretical analysis of the dynamic interaction between air-water two-phase flow and a fuel pin structure, and the vibrational instability of fuel pins in alternate air and water slugs or in large bubble flow are also reported. (Kako, I.)

Low-energy vibrational excitations in carbon nanotubes studied by heat capacity

Science.gov (United States)

Lasjaunias, J. C.; Biljakovic, K.; Monceau, P.; Sauvajol, J. L.

2003-09-01

We present low-temperature heat capacity measurements performed on two different kinds of single-walled carbon nanotube bundles which essentially differ in their mean number of tubes (NT) per bundle. For temperatures below a few kelvin, the vibrational heat capacity can be analysed as the sum of two contributions. The first one is a regular T3 phononic one, characteristic of the three-dimensional (3D) elastic character of the bundle for long-wavelength phonons. A crossover to a lower effective dimensionality appears at a few kelvin. From the 3D contribution, we estimate a mean sound velocity, and hence a mean shear modulus of the bundle. The difference in amplitude of the acoustic term and in the crossover temperature between the two samples is ascribed to the different bundle topology (i.e. NT). The second contribution, of similar amplitude in both kinds of samples, shows a peculiar power law Talpha variation (alpha < 1) indicative of localized excitations, very probably due to intrinsic structural defects of the nanotubes.

The role of ro-vibrational coupling in the revival dynamics of diatomic molecular wave packets

International Nuclear Information System (INIS)

Banerji, J; Ghosh, Suranjana

2006-01-01

We study the revival and fractional revivals of a diatomic molecular wave packet of circular states whose weighing coefficients are peaked about a vibrational quantum number ν-bar and a rotational quantum number j-bar. Furthermore, we show that the interplay between the rotational and vibrational motion is determined by a parameter γ =√D/C, where D is the dissociation energy and C is inversely proportional to the reduced mass of the two nuclei. Using I 2 and H 2 as examples, we show, both analytically and visually (through animations), that for γ>>ν-bar, j-bar, the rotational and vibrational time scales are so far apart that the ro-vibrational motion gets decoupled and the revival dynamics depends essentially on one time scale. For γ∼ν-bar, j-bar, on the other hand, the evolution of the wave packet depends crucially on both the rotational and vibrational time scales of revival. In the latter case, an interesting rotational-vibrational fractional revival is predicted and explained

Research on a Novel Exciting Method for a Sandwich Transducer Operating in Longitudinal-Bending Hybrid Modes

Directory of Open Access Journals (Sweden)

Yingxiang Liu

2017-06-01

Full Text Available A novel exciting method for a sandwich type piezoelectric transducer operating in longitudinal-bending hybrid vibration modes is proposed and discussed, in which the piezoelectric elements for the excitations of the longitudinal and bending vibrations share the same axial location, but correspond to different partitions. Whole-piece type piezoelectric plates with three separated partitions are used, in which the center partitions generate the first longitudinal vibration, while the upper and lower partitions produce the second bending vibration. Detailed comparisons between the proposed exciting method and the traditional one were accomplished by finite element method (FEM calculations, which were further verified by experiments. Compared with the traditional exciting method using independent longitudinal ceramics and bending ceramics, the proposed method achieves higher electromechanical coupling factors and larger vibration amplitudes, especially for the bending vibration mode. This novel exciting method for longitudinal-bending hybrid vibrations has not changed the structural dimensions of the sandwich transducer, but markedly improves the mechanical output ability, which makes it very helpful and meaningful in designing new piezoelectric actuators operated in longitudinal-bending hybrid vibration modes.

Tunable submillimeter sources applied to the excited state rotational spectroscopy and kinetics of CH3F

International Nuclear Information System (INIS)

Blumberg, W.A.M.; Fetterman, H.R.; Peck, D.D.; Goldsmith, P.F.

1979-01-01

Tunable submillimeter radiation, generated and detected using optically pumped lasers and Schottky diode mixers, has been used in an infrared-submillimeter double resonance investigation of CH 3 F. This technique permits the direct observation of the molecular rotational spectra and kinetics of excited vibrational states and is particularly important for those molecules which are candidates for optically pumped submillimeter lasers

Spectroscopic diagnostics of the vibrational population in the ground state of H2 and D2 molecules

International Nuclear Information System (INIS)

Fantz, U.; Heger, B.

1998-01-01

A diagnostic method has been evaluated for measuring the relative vibrational ground-state population of molecular hydrogen and deuterium. It is based on the analysis of the diagonal Fulcher bands · 3 Π u →a 3 Σ g + ) and the Franck-Condon principle of excitation. The validity of the underlying assumptions was verified by experiments in microwave discharges and the method is recommended for application in divertor plasmas in controlled fusion experiments. By attributing a vibrational temperature T vib to the ground-state electronic level (X 1 Σ g + ) and assuming population via the Franck-Condon principle, the upper Fulcher state vibrational distribution can be derived theoretically with T vib as parameter. Comparison with experimentally derived upper-state population gives the corresponding T vib of the ground state. The Franck-Condon factors for the · 3 Π 1 Σ g + and · 3 Π u →a 3 Σ g + transitions have been calculated for both hydrogen and deuterium from molecular constants using the FCFRKR code. The method has been applied to low pressure H 2 /He and D 2 /He microwave plasmas, showing good agreement of experimentally and theoretically derived upper Fulcher state vibrational distributions. The vibrational temperatures range from 3200 K to 6800 K for H 2 and 2600 K to 4000 K for D 2 · depending on molecular density, pressure and electron temperature, but indicating nearly the same vibrational population for H 2 and D 2 for comparable plasma conditions. (author)

Observation of an energy threshold for large ΔE collisional relaxation of highly vibrationally excited pyrazine (Evib=31 000-41 000 cm-1) by CO2

Science.gov (United States)

Elioff, Michael S.; Wall, Mark C.; Lemoff, Andrew S.; Mullin, Amy S.

1999-03-01

Energy dependent studies of the collisional relaxation of highly vibrationally excited pyrazine through collisions with CO2 were performed for initial pyrazine energies Evib=31 000-35 000 cm-1. These studies are presented along with earlier results for pyrazine with Evib=36 000-41 000 cm-1. High-resolution transient IR laser absorption of individual CO2 (0000) rotational states (J=56-80) was used to investigate the magnitude and partitioning of energy gain into CO2 rotation and translation, which comprises the high energy tail of the energy transfer distribution function. Highly vibrationally excited pyrazine was prepared by absorption of pulsed UV light at seven wavelengths in the range λ=281-324 nm, followed by radiationless decay to pyrazine's ground electronic state. Nascent CO2 (0000) rotational populations were measured for each UV excitation wavelength and distributions of nascent recoil velocities for individual rotational states of CO2 (0000) were obtained from Doppler-broadened transient linewidth measurements. Measurements of energy transfer rate constants at each UV wavelength yield energy-dependent probabilities for collisions involving large ΔE values. These results reveal that the magnitude of large ΔE collisional energy gain in CO2 (0000) is fairly insensitive to the amount of vibrational energy in pyrazine for Evib=31 000-35 000 cm-1. A comparison with earlier studies on pyrazine with Evib=36 000-41 000 cm-1 indicates that the V→RT energy transfer increases both in magnitude and probability for Evib>36 000 cm-1. Implications of incomplete intramolecular vibrational relaxation, electronic state coupling, and isomerization barriers are discussed in light of these results.

Experimental and computational study on molecular structure and vibrational analysis of a modified biomolecule: 5-Bromo-2'-deoxyuridine

Science.gov (United States)

Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

In the present study, the experimental and theoretical vibrational spectra of 5-bromo-2'-deoxyuridine were investigated. The experimental FT-IR (400-4000 cm-1) and μ-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) were calculated using ab initio Hartree Fock (HF) and density functional B3LYP method with 6-31G(d), 6-31G(d,p), 6-311++G(d) and 6-311++G(d,p) basis sets by Gaussian program, for the first time. The assignments of vibrational frequencies were performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and theoretical vibrational frequencies are compared with the corresponding experimental data and they were seen to be in a good agreement with the each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found.

Theoretical and Experimental Study on Synchronization of the Two Homodromy Exciters in a Non-Resonant Vibrating System

Directory of Open Access Journals (Sweden)

Xue-Liang Zhang

2013-01-01

Full Text Available In this paper we give some theoretical analyses and experimental results on synchronization of the two non-identical exciters. Using the average method of modified small parameters, the dimensionless coupling equation of the two exciters is deduced. The synchronization criterion for the two exciters is derived as the torque of frequency capture being equal to or greater than the absolute value of difference between the residual electromagnetic torques of the two motors. The stability criterion of synchronous state is verified to satisfy the Routh-Hurwitz criterion. The regions of implementing synchronization and that of stability of phase difference for the two exciters are manifested by numeric method. Synchronization of the two exciters stems from the coupling dynamic characteristic of the vibrating system having selecting motion, especially, under the condition that the parameters of system are complete symmetry, the torque of frequency capture stemming from the circular motion of the rigid frame drives the phase difference to approach PI and carry out the swing of the rigid frame; that from the swing of the rigid frame forces the phase difference to near zero and achieve the circular motion of the rigid frame. In the steady state, the motion of rigid frame will be one of three types: pure swing, pure circular motion, swing and circular motion coexistence. The numeric and experiment results derived thereof show that the two exciters can operate synchronously as long as the structural parameters of system satisfy the criterion of stability in the regions of frequency capture. In engineering, the distance between the centroid of the rigid frame and the rotational centre of exciter should be as far as possible. Only in this way, can the elliptical motion of system required in engineering be realized.

Vibrational spectra and boson-like excitations in different amorphous forms of ice

International Nuclear Information System (INIS)

Kolesnikov, A.I.; Li, J.C.; Uffindell, C.H.

1999-01-01

Complete text of publication follows. Glasses are very interesting objects in the physics of condensed matter, with many universal properties, such as low-energy excitations (LEE) coexisting with the sound waves and giving an excess of vibrational modes with respect to the crystalline spectrum (the so called 'boson' peak) in Raman and inelastic neutron scattering (INS). Recently it was discovered that films of hydrogenated amorphous silicon do not show such LEE, whereas films of amorphous silicon do [1]. Also, the resonant absorption by two-level systems was observed for the high-density amorphous (hda) ice but not for the low-density amorphous (lda) ice in the far infrared spectra [2]. Thus, the nature of these near universal LEE becomes rather puzzling. This report presents the results of INS studies for hda and lda ice produced by high-pressure treatment and for vapor-deposited lda ice. Clear LEE were observed in the spectra for hda and deposited lda ice unlike their crystalline analogues. (author)

A broadband frequency-tunable dynamic absorber for the vibration control of structures

International Nuclear Information System (INIS)

Komatsuzaki, T; Inoue, T; Terashima, O

2016-01-01

A passive-type dynamic vibration absorber (DVA) is basically a mass-spring system that suppresses the vibration of a structure at a particular frequency. Since the natural frequency of the DVA is usually tuned to a frequency of particular excitation, the DVA is especially effective when the excitation frequency is close to the natural frequency of the structure. Fixing the physical properties of the DVA limits the application to a narrowband, harmonically excited vibration problem. A frequency-tunable DVA that can modulate its stiffness provides adaptability to the vibration control device against non-stationary disturbances. In this paper, we suggest a broadband frequency-tunable DVA whose natural frequency can be extended by 300% to the nominal value using the magnetorheological elastomers (MREs). The frequency adjustability of the proposed absorber is first shown. The real-time vibration control performance of the frequency-tunable absorber for an acoustically excited plate having multiple resonant peaks is then evaluated. Investigations show that the vibration of the structure can be effectively reduced with an improved performance by the DVA in comparison to the conventional passive- type absorber. (paper)

Effect of Various Excitation Conditions on Vibrational Energy in a Multi-Degree-of-Freedom Torsional System with Piecewise-Type Nonlinearities

Directory of Open Access Journals (Sweden)

Jong-Yun Yoon

2015-09-01

Full Text Available Dynamic behaviors in practical driveline systems for wind turbines or vehicles are inherently affected by multiple nonlinearities such as piecewise-type torsional springs. However, various excitation conditions with different levels of magnitudes also show strong relationships to the dynamic behaviors when system responses are examined in both frequency and time domains. This study investigated the nonlinear responses of torsional systems under various excitations by using the harmonic balance method and numerical analysis. In order to understand the effect of piecewise-type nonlinearities on vibrational energy with different excitations, the nonlinear responses were investigated with various comparisons. First, two different jumping phenomena with frequency up- and down-sweeping conditions were determined under severe excitation levels. Second, practical system analysis using the phase plane and Poincaré map was conducted in various ways. When the system responses were composed of quasi-periodic components, Poincaré map analysis clearly revealed the nonlinear dynamic characteristics and thus it is suggested to investigate complicated nonlinear dynamic responses in practical driveline systems.

Molecular hydrogen line ratios in four regions of shock-excited gas

International Nuclear Information System (INIS)

Burton, M.G.

1989-01-01

Five emission lines of molecular hydrogen, with wavelengths in the ranges of 2.10-2.25 and 3.80-3.85 μm, have been observed in four objects of different type in which the line emission is believed to be excited by shocks. (author)

THE POSSIBLE INTERSTELLAR ANION CH2CN–: SPECTROSCOPIC CONSTANTS, VIBRATIONAL FREQUENCIES, AND OTHER CONSIDERATIONS

International Nuclear Information System (INIS)

Fortenberry, Ryan C.; Lee, Timothy J.; Crawford, T. Daniel

2013-01-01

The A 1 B 1 ⇽ X-tilde 1 A' excitation into the dipole-bound state of the cyanomethyl anion (CH 2 CN – ) has been hypothesized as the carrier for one diffuse interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study, we are employing the use of proven quartic force fields and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for X-tilde 1 A' CH 2 CN – in order to assist in laboratory studies and astronomical observations.

The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations

Science.gov (United States)

Fortenberry, Ryan C.; Crawford, T. Daniel; Lee, Timothy J.

2013-01-01

The A\\ ^1B_1 \\leftarrow \\tilde{X}\\ ^1A^{\\prime } excitation into the dipole-bound state of the cyanomethyl anion (CH2CN-) has been hypothesized as the carrier for one diffuse interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study, we are employing the use of proven quartic force fields and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for \\tilde{X}\\ ^1A^{\\prime } CH2CN- in order to assist in laboratory studies and astronomical observations.

Effect of External Vibration on PZT Impedance Signature

Directory of Open Access Journals (Sweden)

Yaowen Yang

2008-11-01

Full Text Available Piezoelectric ceramic Lead Zirconate Titanate (PZT transducers, working on the principle of electromechanical impedance (EMI, are increasingly applied for structural health monitoring (SHM in aerospace, civil and mechanical engineering. The PZT transducers are usually surface bonded to or embedded in a structure and subjected to actuation so as to interrogate the structure at the desired frequency range. The interrogation results in the electromechanical admittance (inverse of EMI signatures which can be used to estimate the structural health or integrity according to the changes of the signatures. In the existing EMI method, the monitored structure is only excited by the PZT transducers for the interrogating of EMI signature, while the vibration of the structure caused by the external excitations other than the PZT actuation is not considered. However, many structures work under vibrations in practice. To monitor such structures, issues related to the effects of vibration on the EMI signature need to be addressed because these effects may lead to misinterpretation of the structural health. This paper develops an EMI model for beam structures, which takes into account the effect of beam vibration caused by the external excitations. An experimental study is carried out to verify the theoretical model. A lab size specimen with different external excitations is tested and the effect of vibration on EMI signature is discussed.

Effect of External Vibration on PZT Impedance Signature.

Science.gov (United States)

Yang, Yaowen; Miao, Aiwei

2008-11-01

Piezoelectric ceramic Lead Zirconate Titanate (PZT) transducers, working on the principle of electromechanical impedance (EMI), are increasingly applied for structural health monitoring (SHM) in aerospace, civil and mechanical engineering. The PZT transducers are usually surface bonded to or embedded in a structure and subjected to actuation so as to interrogate the structure at the desired frequency range. The interrogation results in the electromechanical admittance (inverse of EMI) signatures which can be used to estimate the structural health or integrity according to the changes of the signatures. In the existing EMI method, the monitored structure is only excited by the PZT transducers for the interrogating of EMI signature, while the vibration of the structure caused by the external excitations other than the PZT actuation is not considered. However, many structures work under vibrations in practice. To monitor such structures, issues related to the effects of vibration on the EMI signature need to be addressed because these effects may lead to misinterpretation of the structural health. This paper develops an EMI model for beam structures, which takes into account the effect of beam vibration caused by the external excitations. An experimental study is carried out to verify the theoretical model. A lab size specimen with different external excitations is tested and the effect of vibration on EMI signature is discussed.

Vibration of heat exchange components in liquid and two-phase cross-flow

International Nuclear Information System (INIS)

Pettigrew, M.J.

1978-05-01

Heat exchange components must be analysed at the design stage to avoid flow-induced vibration problems. This paper presents information required to formulate flow-induced vibration excitation mechanisms in liquid and two-phase cross-flow. Three basic excitation mechanisms are considered, namely: 1) fluidelastic instability, 2) periodic wake shedding, and 3) response to random flow turbulence. The vibration excitation information is deduced from vibration response data for various types of tube bundles. Sources of information are: 1) fundamental studies on tube bundles, 2) model testing, 3) field measurements, and 4) operating experiences. Fluidelastic instability is formulated in terms of dimensionless flow velocity and dimensionless damping; periodic wake shedding in terms of Strouhal number and lift coefficient; and random turbulence excitation in terms of statistical parameters of random forces. Guidelines are recommended for design purposes. (author)

Vibrational imaging and microspectroscopies based on coherent anti-Stokes Raman scattering microscopy

International Nuclear Information System (INIS)

Volkmer, Andreas

2005-01-01

For noninvasive characterization of chemical species or biological components within a complex heterogeneous system, their intrinsic molecular vibrational properties can be used in contrast mechanisms in optical microscopy. A series of recent advances have made coherent anti-Stokes Raman scattering (CARS) microscopy a powerful technique that allows vibrational imaging with high sensitivity, high spectral resolution and three-dimensional sectioning capability. In this review, we discuss theoretical and experimental aspects of CARS microscopy in a collinear excitation beam geometry. Particular attention is given to the underlying physical principles behind the new features of CARS signal generation under tight focusing conditions. We provide a brief overview of the instrumentation of CARS microscopy and its experimental characterization by means of imaging of model systems and live unstained cells. CARS microscopy offers the possibility of spatially resolved vibrational spectroscopy, providing chemical and physical structure information of molecular specimens on the sub-micrometre length scale. We review multiplex CARS microspectroscopy allowing fast acquisition of frequency-resolved CARS spectra, time-resolved CARS microspectroscopy recording ultrafast Raman free induction decays and CARS correlation spectroscopy probing dynamical processes with chemical selectivity. (topical review)

Modeling study of vibrational photochemical isotope enrichment. [HBr + Cl/sub 2/; HCl + Br/sub 2/

Energy Technology Data Exchange (ETDEWEB)

Badcock, C.C.; Hwang, W.C.; Kalsch, J.F.

1978-09-29

Chemical kinetic modeling studies of vibrational-photochemical isotope enrichment have been performed on two systems: Model (I), H/sup 79/Br(H/sup 81/Br) + Cl/sub 2/ and, Model (II), H/sup 37/Cl(H/sup 35/Cl) + Br. Pulsed laser excitation was modeled to the first excited vibrational level of H/sup 79/Br in Model I and the first and second excited vibrational levels of both HCl isotopes in Model II. These are prototype systems of exoergic (Model I) and endoergic (Model II) reactions. The effects on enrichment of varying the external parameters (pressure, laser intensity) and the internal parameters (rate constants for V-V exchange and excited-state reactions) were examined. Studies of these prototype systems indicate that a favorable reaction for enrichment, with isotopically-specific excitation and a significantly accelerated vibrationally-excited-state reaction should have the following properties: the reaction from v = 0 should be only moderately exoergic, and the most favorable coreactant should be a polyatomic species, such as alkyl radical. Direct excitation of the reacting vibrational level is at least an order of magnitude more favorable for enrichment than is population by energy transfer. Enrichment of the minor isotope by these processes is more effective than is major isotope enrichment. Within limits, increased laser intensity is beneficial. However, for sequential excitation of a second vibrational level, major isotope enrichment can be diminished by high populations of the first vibrational level.

Molecular and excited state properties of isomeric scarlet disperse dyes

Science.gov (United States)

Lim, Jihye; Szymczyk, Malgorzata; Mehraban, Nahid; Ding, Yi; Parrillo-Chapman, Lisa; El-Shafei, Ahmed; Freeman, Harold S.

2018-06-01

This work was part of an investigation aimed at characterizing the molecular and excited state properties of currently available disperse dyes developed to provide stability to extensive sunlight exposures when adsorbed on poly(ethylene terephthalate) (PET) fibers. Having completed the characterization of yellow, magenta, and cyan disperse dyes for PET-based fabrics used outdoors, our attention turned to the colors designed to enhance the color gamut of a standard 4-member (cyan/yellow/magenta/black) color set. The present study pertained specifically to the characterization of commercially available scarlet dyes. In this regard, HPLC analysis showed that a scarlet product used for PET coloration was mainly a 70/30 mixture of dyes, and the use of HRMS and single crystal X-ray diffraction analyses indicated that these two dyes were azo compounds derived from isomeric pyridine-based couplers which differed in the location of the primary amino (sbnd NH2) and anilino (sbnd NHPh) groups attached to the pyridine ring. One dye structure has the sbnd NHPh group para to the azo group (Sc2), while the other has that group in the ortho position (Sc3). The presence of either ortho substituent provides photostabilization through intramolecular H-bonding with the azo moiety. Further, results from molecular modeling studies showed that the lower excited state oxidation potential of Sc3 relative to that of Sc2 allows Sc3 to function as an energy quencher for the excited state of Sc2 - through thermodynamically favorable electron transfer.

Investigations towards multi-step laser spectroscopy of stored H{sub 3}{sup +} molecular ions; Untersuchungen zur Mehrstufen-Laserspektroskopie an gespeicherten H{sub 3}{sup +}-Molekuelionen

Energy Technology Data Exchange (ETDEWEB)

Bing, Dennis

2010-07-21

The triatomic H{sub 3}{sup +} molecular ion plays an important role in molecular quantum dynamics through its equilateral triangular structure. Many studies of molecular reactions involving H{sub 3}{sup +} have been done thus far, among them dissociative recombination in storage ring experiments with a cold electron-beam. For these strongly energy dependent reactions, the population in individual rovibrational levels is of large importance. To determine such populations for H{sub 3}{sup +} ions inside a storage ring, an extremely sensitive state-selective method must be used, such as the Resonant- Enhanced Multi-Photon Dissociation (REMPD). In REMPD, molecules are highly excited from a low lying initial level in a first resonant step and photodissociated from these high lying states in a second step. To fully employ this method, detailed investigations are necessary. Here, an experiment is presented which determines the energy range of the highly excited vibrational states of H{sub 3}{sup +} suitable for photodissociation. Additional photodissociation experiments, using hot H{sub 3}{sup +} ions in the storage ring TSR at the Max-Planck Institute for Nuclear Physics, yield an effective lifetime of these dissociated H{sub 3}{sup +} states. Finally selective vibrational excitation of cold H{sub 3}{sup +} (the rst step of REMPD) is discussed with the aim of reaching the highly excited vibrational states suitable for photodissociation. (orig.)

Pure odd-order oscillators with constant excitation

Science.gov (United States)

Cveticanin, L.

2011-02-01

In this paper the excited vibrations of a truly nonlinear oscillator are analyzed. The excitation is assumed to be constant and the nonlinearity is pure (without a linear term). The mathematical model is a second-order nonhomogeneous differential equation with strong nonlinear term. Using the first integral, the exact value of period of vibration i.e., angular frequency of oscillator described with a pure nonlinear differential equation with constant excitation is analytically obtained. The closed form solution has the form of gamma function. The period of vibration depends on the value of excitation and of the order and coefficient of the nonlinear term. For the case of pure odd-order-oscillators the approximate solution of differential equation is obtained in the form of trigonometric function. The solution is based on the exact value of period of vibration. For the case when additional small perturbation of the pure oscillator acts, the so called 'Cveticanin's averaging method' for a truly nonlinear oscillator is applied. Two special cases are considered: one, when the additional term is a function of distance, and the second, when damping acts. To prove the correctness of the method the obtained results are compared with those for the linear oscillator. Example of pure cubic oscillator with constant excitation and linear damping is widely discussed. Comparing the analytically obtained results with exact numerical ones it is concluded that they are in a good agreement. The investigations reported in the paper are of special interest for those who are dealing with the problem of vibration reduction in the oscillator with constant excitation and pure nonlinear restoring force the examples of which can be found in various scientific and engineering systems. For example, such mechanical systems are seats in vehicles, supports for machines, cutting machines with periodical motion of the cutting tools, presses, etc. The examples can be find in electronics

Similarity-transformed equation-of-motion vibrational coupled-cluster theory

Science.gov (United States)

Faucheaux, Jacob A.; Nooijen, Marcel; Hirata, So

2018-02-01

A similarity-transformed equation-of-motion vibrational coupled-cluster (STEOM-XVCC) method is introduced as a one-mode theory with an effective vibrational Hamiltonian, which is similarity transformed twice so that its lower-order operators are dressed with higher-order anharmonic effects. The first transformation uses an exponential excitation operator, defining the equation-of-motion vibrational coupled-cluster (EOM-XVCC) method, and the second uses an exponential excitation-deexcitation operator. From diagonalization of this doubly similarity-transformed Hamiltonian in the small one-mode excitation space, the method simultaneously computes accurate anharmonic vibrational frequencies of all fundamentals, which have unique significance in vibrational analyses. We establish a diagrammatic method of deriving the working equations of STEOM-XVCC and prove their connectedness and thus size-consistency as well as the exact equality of its frequencies with the corresponding roots of EOM-XVCC. We furthermore elucidate the similarities and differences between electronic and vibrational STEOM methods and between STEOM-XVCC and vibrational many-body Green's function theory based on the Dyson equation, which is also an anharmonic one-mode theory. The latter comparison inspires three approximate STEOM-XVCC methods utilizing the common approximations made in the Dyson equation: the diagonal approximation, a perturbative expansion of the Dyson self-energy, and the frequency-independent approximation. The STEOM-XVCC method including up to the simultaneous four-mode excitation operator in a quartic force field and its three approximate variants are formulated and implemented in computer codes with the aid of computer algebra, and they are applied to small test cases with varied degrees of anharmonicity.

Roles of the Excitation in Harvesting Energy from Vibrations.

Directory of Open Access Journals (Sweden)

Hui Zhang

Full Text Available The study investigated the role of excitation in energy harvesting applications. While the energy ultimately comes from the excitation, it was shown that the excitation may not always behave as a source. When the device characteristics do not perfectly match the excitation, the excitation alternately behaves as a source and a sink. The extent to which the excitation behaves as a sink determines the energy harvesting efficiency. Such contradictory roles were shown to be dictated by a generalized phase defined as the instantaneous phase angle between the velocity of the device and the excitation. An inductive prototype device with a diamagnetically levitated seismic mass was proposed to take advantage of the well established phase changing mechanism of vibro-impact to achieve a broader device bandwidth. Results suggest that the vibro-impact can generate an instantaneous, significant phase shift in response velocity that switches the role of the excitation. If introduced properly outside the resonance zone it could dramatically increase the energy harvesting efficiency.

Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states

Energy Technology Data Exchange (ETDEWEB)

Nelson, Tammie [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Naumov, Artem [Skolkovo Institute of Science and Technology, Moscow 143026 (Russian Federation); Fernandez-Alberti, Sebastian [Universidad Nacional de Quilmes, Roque Saenz Pea 352, B1876BXD Bernal (Argentina); Tretiak, Sergei, E-mail: serg@lanl.gov [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

2016-12-20

The simulation of nonadiabatic dynamics in extended molecular systems involving hundreds of atoms and large densities of states is particularly challenging. Nonadiabatic coupling terms (NACTs) represent a significant numerical bottleneck in surface hopping approaches. Rather than using unreliable NACT cutting schemes, here we develop “on-the-fly” state limiting methods to eliminate states that are no longer essential for the non-radiative relaxation dynamics as a trajectory proceeds. We propose a state number criteria and an energy-based state limit. The latter is more physically relevant by requiring a user-imposed energy threshold. For this purpose, we introduce a local kinetic energy gauge by summing contributions from atoms within the spatial localization of the electronic wavefunction to define the energy available for upward hops. The proposed state limiting schemes are implemented within the nonadiabatic excited-state molecular dynamics framework to simulate photoinduced relaxation in poly-phenylene vinylene (PPV) and branched poly-phenylene ethynylene (PPE) oligomers for benchmark evaluation.

Dynamic coherence in excitonic molecular complexes under various excitation conditions

Energy Technology Data Exchange (ETDEWEB)

Chenu, Aurélia; Malý, Pavel; Mančal, Tomáš, E-mail: mancal@karlov.mff.cuni.cz

2014-08-17

Highlights: • Dynamic coherence does not improve energy transfer efficiency in natural conditions. • Photo-induced quantum jumps are discussed in classical context. • Natural time scale of a light excitation event is identified. • Coherence in FMO complex averages out under excitation by neighboring antenna. • This result is valid even in absence of dissipation. - Abstract: We investigate the relevance of dynamic quantum coherence in the energy transfer efficiency of molecular aggregates. We derive the time evolution of the density matrix for an open quantum system excited by light or by a neighboring antenna. Unlike in the classical case, the quantum description does not allow for a formal decomposition of the dynamics into sudden jumps in an observable quantity – an expectation value. Rather, there is a natural finite time-scale associated with the excitation process. We propose a simple experiment to test the influence of this time scale on the yield of photosynthesis. We demonstrate, using typical parameters of the Fenna–Matthews–Olson (FMO) complex and a typical energy transfer rate from the chlorosome baseplate, that dynamic coherences are averaged out in the complex even when the FMO model is completely free of all dissipation and dephasing.

Elastic and inelastic vibrational cross sections for positron scattering by carbon monoxide

Energy Technology Data Exchange (ETDEWEB)

Tenfen, W. [Departamento de Física, Universidade Federal da Fronteira Sul, 85770-000, Realeza, Paraná (Brazil); Arretche, F., E-mail: fartch@gmail.com [Departamento de Física, Universidade Federal de Santa Catarina, 88040-900, Florianópolis, Santa Catarina (Brazil); Michelin, S.E.; Mazon, K.T. [Departamento de Física, Universidade Federal de Santa Catarina, 88040-900, Florianópolis, Santa Catarina (Brazil)

2015-11-01

The vibrational cross sections of the CO molecule induced by positron impact is the focus of this work. The positron–molecule interaction is represented by the static potential plus a model potential designed to take into account the positron–target correlations. To calculate the vibrational cross sections, we applied the multichannel version of the continued fractions method in the close-coupling scheme. We present vibrational excitation cross sections and elastic ones, for the ground and excited vibrational states. The results are interpreted in terms of the vibrational coupling-scheme used in the scattering model.

Stochastic resonance and vibrational resonance in an excitable system: The golden mean barrier

International Nuclear Information System (INIS)

Stan, Cristina; Cristescu, C.P.; Alexandroaei, D.; Agop, M.

2009-01-01

We report on stochastic resonance and vibrational resonance in an electric charge double layer configuration as usually found in electrical discharges, biological cell membranes, chemical systems and nanostructures. The experiment and numerical computation show the existence of a barrier expressible in terms of the golden mean above which the two phenomena do not take place. We consider this as new evidence for the importance of the golden mean criticality in the oscillatory dynamics, in agreement with El Naschie's E-infinity theory. In our experiment, the dynamics of a charge double layer generated in the inter-anode space of a twin electrical discharge is investigated under noise-harmonic and harmonic-harmonic perturbations. In the first case, a Gaussian noise can enhance the response of the system to a weak injected periodic signal, a clear mark of stochastic resonance. In the second case, similar enhancement can appear if the noise is replaced by a harmonic perturbation with a frequency much higher than the frequency of the weak oscillation. The amplitude of the low frequency oscillation shows a maximum versus the amplitude of the high frequency perturbation demonstrating vibrational resonance. In order to model these dynamics, we derived an excitable system by modifying a biased van der Pol oscillator. The computational study considers the behaviour of this system under the same types of perturbation as in the experimental investigations and is found to give consistent results in both situations.

Quantum state specific reactant preparation in a molecular beam by rapid adiabatic passage

Science.gov (United States)

Chadwick, Helen; Hundt, P. Morten; van Reijzen, Maarten E.; Yoder, Bruce L.; Beck, Rainer D.

2014-01-01

Highly efficient preparation of molecules in a specific rovibrationally excited state for gas/surface reactivity measurements is achieved in a molecular beam using tunable infrared (IR) radiation from a single mode continuous wave optical parametric oscillator (cw-OPO). We demonstrate that with appropriate focusing of the IR radiation, molecules in the molecular beam crossing the fixed frequency IR field experience a Doppler tuning that can be adjusted to achieve complete population inversion of a two-level system by rapid adiabatic passage (RAP). A room temperature pyroelectric detector is used to monitor the excited fraction in the molecular beam and the population inversion is detected and quantified using IR bleaching by a second IR-OPO. The second OPO is also used for complete population transfer to an overtone or combination vibration via double resonance excitation using two spatially separated RAP processes.

Vibrationally-resolved Charge Transfer of O^3+ Ions with Molecular Hydrogen

Science.gov (United States)

Wang, J. G.; Stancil, P. C.; Turner, A. R.; Cooper, D. L.

2003-05-01

Charge transfer processes due to collisions of ground state O^3+ ions with H2 are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained with the spin-coupled valence-bond approach. Vibrationally-resolved cross sections for energies between 0.1 eV/u and 2 keV/u using the infinite order sudden approximation (IOSA), vibrational sudden approximation (VSA), and electronic approximation (EA), but including Frank-Condon factors (the centroid approximation) will be presented. Comparison with existing experimental data for total cross sections shows best agreement with IOSA and discrepancies for VSA and EA. Triplet-singlet cross section ratios obtained with IOSA are found generally to be in harmony with experiment. JGW and PCS acknowledge support from NASA grant 11453.

Electron scattering by molecular oxygen

International Nuclear Information System (INIS)

Duddy, P.E.

1999-03-01

Collisions of electrons with molecules is one of the fundamental processes which occur both in atomic and molecular physics and also in chemistry. These collisions are vital in determining the energy balance and transport properties of electrons in gases and plasmas at low temperatures. There are many important applications for the basic understanding of these collision processes. For example, the study of planetary atmospheres and the interstellar medium involves electron collisions with both molecules and molecular ions. In particular, two of the major cooling mechanisms of electrons in the Earth's ionosphere are (i) the fine structure changing transitions of oxygen atoms by electron impact and (ii) the resonant electron-impact vibrational excitation of N 2 . Other applications include magnetohydrodynamic power generation and laser physics. A molecule, by definition, will contain more than one nucleus and consequently the effect of nuclear motion in the molecule leads to many extra processes in electron scattering by molecules which cannot occur in electron-atom scattering. As for atoms, both elastic and inelastic scattering occur, but in the case of inelastic electron scattering by molecules, the target molecule is excited to a different state by the process. The excitation may be one, or some combination, of rotational, vibrational and electronic transitions. Other reactions which may occur include dissociation of the molecule into its constituent atoms or ionisation. Another difficulty arises when considering the interactions between the electron and the molecule, This interaction, which considerably complicates the calculation, is non-spherical and various methods have been developed over the years to represent this interaction. This thesis considers electron scattering by molecular oxygen in the low energy range i.e. 0-15eV. These collisions are of considerable interest in atmospheric physics and chemistry where the electron impact excitation of O 2 has

Vibration of hydraulic machinery

CERN Document Server

Wu, Yulin; Liu, Shuhong; Dou, Hua-Shu; Qian, Zhongdong

2013-01-01

Vibration of Hydraulic Machinery deals with the vibration problem which has significant influence on the safety and reliable operation of hydraulic machinery. It provides new achievements and the latest developments in these areas, even in the basic areas of this subject. The present book covers the fundamentals of mechanical vibration and rotordynamics as well as their main numerical models and analysis methods for the vibration prediction. The mechanical and hydraulic excitations to the vibration are analyzed, and the pressure fluctuations induced by the unsteady turbulent flow is predicted in order to obtain the unsteady loads. This book also discusses the loads, constraint conditions and the elastic and damping characters of the mechanical system, the structure dynamic analysis, the rotor dynamic analysis and the system instability of hydraulic machines, including the illustration of monitoring system for the instability and the vibration in hydraulic units. All the problems are necessary for vibration pr...

Synthesis of Optimal Isolation Systems of Hand-Transmitted Vibration

Directory of Open Access Journals (Sweden)

Marek Książek

1997-01-01

Full Text Available In this article a procedure is presented for the analytical synthesis of optimal vibration isolation for a hand-arm system subjected to stochastic excitation. A general approach is discussed for a selected vibration isolation criterion. The general procedure is illustrated by analytical examples for different hand-arm systems described by their driving-point impedances. The influence of particular forms of excitation and the structure of the vibroisolated hand-arm systems on the resultant vibration isolation is then discussed. Some numerical examples illustrating the procedure have also been included.

Mechanism of laser and rf plasma in vibrational nonequilibrium CO-N2 gas mixture

International Nuclear Information System (INIS)

Lou Guofeng; Adamovich, Igor V.

2009-01-01

This paper investigates the mechanism of plasma created by focused CO laser and rf electric field. The plasma is created in a CO/N 2 environment, at a total pressure of 600 torr. Ionization of the gases occurs by an associative ionization mechanism, in collisions of two highly vibrationally excited molecules. These highly vibrationally excited states are populated by resonance absorption of the CO radiation followed by anharmonic vibration-vibration (V-V) pumping. Moreover N 2 also becomes vibrationally excited due to collisions with vibrationally excited CO. The coupled rf reduced electric field E/N is sufficiently low to prevent electron impact ionization that may create plasma individually, so when a subbreakdown rf field is applied to the plasma, collisions between the free electrons heated by the field and the diatomic species create additional vibrational excitation both in the region occupied by the CO laser beam and outside of the laser beam region. The numerical results show plasma created in both regions (in and out of the CO laser beam region) with the associative ionization mechanism. This suggests a method for creating a stable nonequilibrium plasma. The calculation result is verified by comparison the synthetic spectrum to a measured one.