A Pictorial Visualization of Normal Mode Vibrations of the Fullerene (C[subscript 60]) Molecule in Terms of Vibrations of a Hollow Sphere

Science.gov (United States)

Dunn, Janette L.

2010-01-01

Understanding the normal mode vibrations of a molecule is important in the analysis of vibrational spectra. However, the complicated 3D motion of large molecules can be difficult to interpret. We show how images of normal modes of the fullerene molecule C[subscript 60] can be made easier to understand by superimposing them on images of the normal…

Theoretical study of molecular vibration and Application to linear triatomic molecules: case of OCS

International Nuclear Information System (INIS)

Andrianavalomahefa, A.

2014-01-01

Our aim is to give a theoretical approach to the calculation of vibrational energy levels of polyatomic molecules. By using matrix calculation, we have to solve an eigenvalue equation that gives normal vibration frequencies of the system. A basis change introduces normal coordinates of vibration, which diagonalize the Hamiltonian. The harmonic approximation gives a rough evaluation of parameters which describe the system. Then, we introduce nonlinear terms to take into account the anharmonicity of interatomic bounds. Morse oscillator gives good approximation for diatomic molecules. We consider cubic and quartic potential terms for polyatomic molecules. We treat the problem both in classical and quantum approach. The results thus obtained are applied to study longitudinal vibration of carbonyl sulfide. [fr

Vibration-rotation band intensities in the IR spectra of polyatomic molecules

International Nuclear Information System (INIS)

El'kin, M.D.; Kosterina, E.K.; Berezin

1995-01-01

Using the curvilinear vibrational coordinates for a nuclear subsystem, expressions for the effective dipole-moment operators are derived in order to analyze the vibrational-rotational transitions in the IR spectra of polyatomic rigid molecules. The explicit expressions obtained for the intensities of hot bands allow one to estimate the influence of the vibration-rotation interaction within the framework of the adopted molecular-vibration model. The suggested method is shown to be suitable for Raman spectra analysis. 12 refs

Quasi continuum vibrational of molecules and isotopic selectivity properties induced by collisions

International Nuclear Information System (INIS)

Angelie, Christian

1990-01-01

This research thesis proposes an overview of knowledge on vibrationally highly excited states of molecules. The author shows that the statistic quasi-continuum formed by these states is preceded by a quasi continuum of weak transitions with a lower energy, and that these transitions remain structured and very narrow up to the dissociation energy and beyond. Collisions between molecules excited in their quasi continuum are then studied. The author particularly analyses a new phenomenon of isotopic selectivity which is important for the dissociation of a molecule colliding another molecule. It appears that this selectivity regarding selectivity is due to a selectivity of transferred energy which paradoxically increases with the molecule vibrational content because of a resonance phenomenon of energies transferred by dipole-dipole interaction [fr

Symmetry Adaptation of the Rotation-Vibration Theory for Linear Molecules

Directory of Open Access Journals (Sweden)

Katy L. Chubb

2018-04-01

Full Text Available A numerical application of linear-molecule symmetry properties, described by the D ∞ h point group, is formulated in terms of lower-order symmetry groups D n h with finite n. Character tables and irreducible representation transformation matrices are presented for D n h groups with arbitrary n-values. These groups can subsequently be used in the construction of symmetry-adapted ro-vibrational basis functions for solving the Schrödinger equations of linear molecules. Their implementation into the symmetrisation procedure based on a set of “reduced” vibrational eigenvalue problems with simplified Hamiltonians is used as a practical example. It is shown how the solutions of these eigenvalue problems can also be extended to include the classification of basis-set functions using ℓ, the eigenvalue (in units of ℏ of the vibrational angular momentum operator L ^ z . This facilitates the symmetry adaptation of the basis set functions in terms of the irreducible representations of D n h . 12 C 2 H 2 is used as an example of a linear molecule of D ∞ h point group symmetry to illustrate the symmetrisation procedure of the variational nuclear motion program Theoretical ROVibrational Energies (TROVE.

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

Numerical solutions of anharmonic vibration of BaO and SrO molecules

Energy Technology Data Exchange (ETDEWEB)

Pramudito, Sidikrubadi; Sanjaya, Nugraha Wanda [Theoretical Physics Division, Department of Physics, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga Bogor 16680 (Indonesia); Sumaryada, Tony, E-mail: tsumaryada@ipb.ac.id [Theoretical Physics Division, Department of Physics, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga Bogor 16680 (Indonesia); Computational Biophysics and Molecular Modeling Research Group (CBMoRG), Department of Physics, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga Bogor 16680 (Indonesia)

2016-03-11

The Morse potential is a potential model that is used to describe the anharmonic behavior of molecular vibration between atoms. The BaO and SrO molecules, which are two almost similar diatomic molecules, were investigated in this research. Some of their properties like the value of the dissociation energy, the energy eigenvalues of each energy level, and the profile of the wavefunctions in their correspondence vibrational states were presented in this paper. Calculation of the energy eigenvalues and plotting the wave function’s profiles were performed using Numerov method combined with the shooting method. In general we concluded that the Morse potential solved with numerical methods could accurately produce the vibrational properties and the wavefunction behavior of BaO and SrO molecules from the ground state to the higher states close to the dissociation level.

Test-Anchored Vibration Response Predictions for an Acoustically Energized Curved Orthogrid Panel with Mounted Components

Science.gov (United States)

Frady, Gregory P.; Duvall, Lowery D.; Fulcher, Clay W. G.; Laverde, Bruce T.; Hunt, Ronald A.

2011-01-01

rich body of vibroacoustic test data was recently generated at Marshall Space Flight Center for component-loaded curved orthogrid panels typical of launch vehicle skin structures. The test data were used to anchor computational predictions of a variety of spatially distributed responses including acceleration, strain and component interface force. Transfer functions relating the responses to the input pressure field were generated from finite element based modal solutions and test-derived damping estimates. A diffuse acoustic field model was applied to correlate the measured input sound pressures across the energized panel. This application quantifies the ability to quickly and accurately predict a variety of responses to acoustically energized skin panels with mounted components. Favorable comparisons between the measured and predicted responses were established. The validated models were used to examine vibration response sensitivities to relevant modeling parameters such as pressure patch density, mesh density, weight of the mounted component and model form. Convergence metrics include spectral densities and cumulative root-mean squared (RMS) functions for acceleration, velocity, displacement, strain and interface force. Minimum frequencies for response convergence were established as well as recommendations for modeling techniques, particularly in the early stages of a component design when accurate structural vibration requirements are needed relatively quickly. The results were compared with long-established guidelines for modeling accuracy of component-loaded panels. A theoretical basis for the Response/Pressure Transfer Function (RPTF) approach provides insight into trends observed in the response predictions and confirmed in the test data. The software developed for the RPTF method allows easy replacement of the diffuse acoustic field with other pressure fields such as a turbulent boundary layer (TBL) model suitable for vehicle ascent. Structural responses

Influence of vibrations of gas molecules on neutron reaction cross sections

Science.gov (United States)

Bowman, C. D.; Schrack, R. A.

1980-01-01

The change in molecular vibrational energy upon absorption of a neutron by a nucleus bound in a free molecule can influence resonance shape and other aspects of neutron reaction cross sections. A formalism is developed for centrosymmetric molecules such as UF6 and applied to the shape of the 6.67 eV resonance in 238U. The ratio of the resonance shape for 238UF6 gas and for solid 238U3O8 has been measured and compared with the calculation. Reasonable agreement is obtained indicating the validity of the calculation and the necessity to include vibration effects to avoid large errors in measurements and calculations on gascontaining systems. NUCLEAR REACTIONS 238U(n,γ) measured at 6.67 eV resonance; Effect of molecular vibrations studied experimentally and theoretically.

Interference between vibration-to-translation and vibration-to-vibration energy transfer modes in diatomic molecules at high collision energies

International Nuclear Information System (INIS)

Shin, H.K.

1983-01-01

An explicit time dependent approach for simultaneous VT and VV energy transfer in diatom--diatom collisions is explored using the exponential form of ladder operators in the solution of the Schroedinger equation of motion. The collision of two hydrogen molecules is chosen to illustrate the extent of interference between VT and VV modes among various vibrational states. While vibrational energy transfer processes of nominally VT type can be treated with pure VT mode at low collision energies, the intermode coupling is found to be very important at collision energies of several hω. The occurrence of the coupling appears to be nearly universal in vibrational transitions at such energies. Exceptions to the coupling have been discussed

Approximative Krieger-Nelkin orientation averaging and anisotropy of water molecules vibrations

International Nuclear Information System (INIS)

Markovic, M.I.

1974-01-01

Quantum-mechanics approach of water molecules dynamics should be taken into account for precise theoretical calculation of differential scattering cross sections of neutrons. Krieger and Nelkin have proposed an approximate method for averaging orientation of molecules regarding directions of incoming and scattered neutron. This paper shows that this approach can be successfully applied for general shape of water molecule vibration anisotropy

Femtosecond time-resolved studies of coherent vibrational Raman scattering in large gas-phase molecules

International Nuclear Information System (INIS)

Hayden, C.C.; Chandler, D.W.

1995-01-01

Results are presented from femtosecond time-resolved coherent Raman experiments in which we excite and monitor vibrational coherence in gas-phase samples of benzene and 1,3,5-hexatriene. Different physical mechanisms for coherence decay are seen in these two molecules. In benzene, where the Raman polarizability is largely isotropic, the Q branch of the vibrational Raman spectrum is the primary feature excited. Molecules in different rotational states have different Q-branch transition frequencies due to vibration--rotation interaction. Thus, the macroscopic polarization that is observed in these experiments decays because it has many frequency components from molecules in different rotational states, and these frequency components go out of phase with each other. In 1,3,5-hexatriene, the Raman excitation produces molecules in a coherent superposition of rotational states, through (O, P, R, and S branch) transitions that are strong due to the large anisotropy of the Raman polarizability. The coherent superposition of rotational states corresponds to initially spatially oriented, vibrationally excited, molecules that are freely rotating. The rotation of molecules away from the initial orientation is primarily responsible for the coherence decay in this case. These experiments produce large (∼10% efficiency) Raman shifted signals with modest excitation pulse energies (10 μJ) demonstrating the feasibility of this approach for a variety of gas phase studies. 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.

Asymptotically-correct description of vibration-rotation spectrum of diatomic molecule with hydrogen iodide molecule as example

International Nuclear Information System (INIS)

Burenin, A.V.; Ryabikin, M.Yu.

1990-01-01

Asymptotically correct series of perturbation theory was constructed analytically to describe the vibration-rotational spectrum of diatomic molecule in Born-Oppenheimer approximation. The series was used for processing of precision experimental data on frequencies of absorption of hydrogen iodide molecule. Advantage of this approach over Dunham approach is shown. Isotope ratios for spectroscopic constants of asymptotically correct series are considered

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.

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.

Experimental Evidence for Quantum Interference and Vibrationally Induced Decoherence in Single-Molecule Junctions

Science.gov (United States)

Ballmann, Stefan; Härtle, Rainer; Coto, Pedro B.; Elbing, Mark; Mayor, Marcel; Bryce, Martin R.; Thoss, Michael; Weber, Heiko B.

2012-08-01

We analyze quantum interference and decoherence effects in single-molecule junctions both experimentally and theoretically by means of the mechanically controlled break junction technique and density-functional theory. We consider the case where interference is provided by overlapping quasidegenerate states. Decoherence mechanisms arising from electronic-vibrational coupling strongly affect the electrical current flowing through a single-molecule contact and can be controlled by temperature variation. Our findings underline the universal relevance of vibrations for understanding charge transport through molecular junctions.

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

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

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).

Rotation-vibrational spectra of diatomic molecules and nuclei with Davidson interactions

CERN Document Server

Rowe, D J

1998-01-01

Complete rotation-vibrational spectra and electromagnetic transition rates are obtained for Hamiltonians of diatomic molecules and nuclei with Davidson interactions. Analytical results are derived by dynamical symmetry methods for diatomic molecules and a liquid-drop model of the nucleus. Numerical solutions are obtained for a many-particle nucleus with quadrupole Davidson interactions within the framework of the microscopic symplectic model. (author)

Rotational and vibrational synthetic spectra of linear parent molecules in comets

International Nuclear Information System (INIS)

Crovisier, J.

1987-01-01

We evaluate and model the excitation conditions of linear parent molecules in cometary atmospheres. The model is valid for most linear molecules without electronic angular momentum. It takes into account collisions and infrared excitation. The molecule rotational population distribution is computed as a function of distance to nucleus. The line intensities of the strongest parallel and perpendicular fundamental vibrational bands, as well as the pure rotational lines, can then be evaluated. This model is applied to several candidate parent molecules, for observing conditions corresponding to available or planned instruments, either ground-based or aboard aircrafts, satellites or space probes

INTERPRETATION OF INFRARED VIBRATION-ROTATION SPECTRA OF INTERSTELLAR AND CIRCUMSTELLAR MOLECULES

International Nuclear Information System (INIS)

Lacy, John H.

2013-01-01

Infrared vibration-rotation lines can be valuable probes of interstellar and circumstellar molecules, especially symmetric molecules, which have no pure rotational transitions. But most such observations have been interpreted with an isothermal absorbing slab model, which leaves out important radiative transfer and molecular excitation effects. A more realistic non-LTE and non-isothermal radiative transfer model has been constructed. The results of this model are in much better agreement with the observations, including cases where lines in one branch of a vibration-rotation band are in absorption and another in emission. In general, conclusions based on the isothermal absorbing slab model can be very misleading, but the assumption of LTE may not lead to such large errors, particularly if the radiation field temperature is close to the gas temperature.

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

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.

Effects of temperature and other experimental variables on single molecule vibrational spectroscopy with the scanning tunneling microscope

International Nuclear Information System (INIS)

Lauhon, L. J.; Ho, W.

2001-01-01

Inelastic electron tunneling spectroscopy (IETS) was performed on single molecules with a variable temperature scanning tunneling microscope. The peak intensity, width, position, and line shape of single molecule vibrational spectra were studied as a function of temperature, modulation bias, bias polarity, and tip position for the (C--H,C--D) stretching vibration of acetylene (C 2 H 2 ,C 2 D 2 ) on Cu(001). The temperature broadening of vibrational peaks was found to be a consequence of Fermi smearing as in macroscopic IETS. The modulation broadening of vibrational peaks assumed the expected form for IETS. Extrapolation of the peak width to zero temperature and modulation suggested an intrinsic width of ∼4 meV due primarily to instrumental broadening. The inelastic tunneling cross section at negative bias was reduced by a factor of 1.7 for the C--H stretch mode. Low energy modes of other molecules did not show such a reduction. There was no evidence of a tip-induced Stark shift in the peak positions. The spatial variation of the inelastic signal was measured to determine the junction stability necessary for the acquisition of single molecule vibrational spectra

Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules.

Science.gov (United States)

Krasnoshchekov, Sergey V; Stepanov, Nikolay F

2013-11-14

In the theory of anharmonic vibrations of a polyatomic molecule, mixing the zero-order vibrational states due to cubic, quartic and higher-order terms in the potential energy expansion leads to the appearance of more-or-less isolated blocks of states (also called polyads), connected through multiple resonances. Such polyads of states can be characterized by a common secondary integer quantum number. This polyad quantum number is defined as a linear combination of the zero-order vibrational quantum numbers, attributed to normal modes, multiplied by non-negative integer polyad coefficients, which are subject to definition for any particular molecule. According to Kellman's method [J. Chem. Phys. 93, 6630 (1990)], the corresponding formalism can be conveniently described using vector algebra. In the present work, a systematic consideration of polyad quantum numbers is given in the framework of the canonical Van Vleck perturbation theory (CVPT) and its numerical-analytic operator implementation for reducing the Hamiltonian to the quasi-diagonal form, earlier developed by the authors. It is shown that CVPT provides a convenient method for the systematic identification of essential resonances and the definition of a polyad quantum number. The method presented is generally suitable for molecules of significant size and complexity, as illustrated by several examples of molecules up to six atoms. The polyad quantum number technique is very useful for assembling comprehensive basis sets for the matrix representation of the Hamiltonian after removal of all non-resonance terms by CVPT. In addition, the classification of anharmonic energy levels according to their polyad quantum numbers provides an additional means for the interpretation of observed vibrational spectra.

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

Analysis of rotation-vibration relative equilibria on the example of a tetrahedral four atom molecule

NARCIS (Netherlands)

Efstathiou, K; Sadovskii, DA; Zhilinskii, BI

2004-01-01

We study relative equilibria ( RE) of a nonrigid molecule, which vibrates about a well-defined equilibrium configuration and rotates as a whole. Our analysis unifies the theory of rotational and vibrational RE. We rely on the detailed study of the symmetry group action on the initial and reduced

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

Energy distribution in selected fragment vibrations in dissociation processes in polyatomic molecules

International Nuclear Information System (INIS)

Band, Y.B.; Freed, K.F.

1977-01-01

The full quantum theory of dissociation processes in polyatomic molecules is converted to a form enabling the isolation of a selected fragment vibration. This form enables the easy evaluation of the probability distribution for energy partitioning between this vibration and all other degrees of freedom that results from the sudden Franck--Condon rearrangement process. The resultant Franck--Condon factors involve the square of the one-dimensional overlap integral between effective oscillator wavefunctions and the wavefunctions for the selected fragment vibration, a form that resembles the simple golden rule model for polyatomic dissociation and reaction processes. The full quantum theory can, therefore, be viewed as providing both a rigorous justification for certain generic aspects of the simple golden rule model as well as providing a number of important generalizations thereof. Some of these involve dealing with initial bound state vibrational excitation, explicit molecule, fragment and energy dependence of the effective oscillator, and the incorporation of all isotopic dependence. In certain limiting situations the full quantum theory yields simple, readily usable analytic expressions for the frequency and equilibrium position of the effective oscillator. Specific applications are presented for the direct photodissociation of HCN, DCN, and CO 2 where comparisons between the full theory and the simple golden rule are presented. We also discuss the generalizations of the previous theory to enable the incorporation of effects of distortion in the normal modes as a function of the reaction coordinate on the repulsive potential energy surface

Analytic description of highly excited vibrational-rotational states of diatomic molecules: II. Application to the hydrogen chloride molecule

International Nuclear Information System (INIS)

Burenin, A.V.; Ryabikin, M.Y.

1995-01-01

Processing of the precise experimental data on transition frequencies and energy levels in the ground electronic state of the H 35 Cl molecule was carried out on the basis of the asymptotically correct perturbation series analytically constructed to describe the discrete vibrational-rotational spectrum of a diatomic molecule. The perturbation series was shown to converge rapidly up to the dissociation energy E D , whereas the conventional Dunham series has a distinct limit of applicability equal to 0.39E D . 12 refs., 2 figs

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

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)

Vibrational-state-selected ion--molecule reaction cross sections at thermal energies

NARCIS (Netherlands)

Pijkeren, D. van; Boltjes, E.; Eck, J. van; Niehaus, A.

1984-01-01

A method designed to measure relative ion—molecule reaction rates at thermal collision energies for selected reactant ion vibrational states is described. Relative reaction rates are determined for the three endothermic reactions: H2+ (υ)(He,H)HeH+, H2+ (υ)(Ne,H)NeH+, D2+(υ)(Ne, D)NeD+, and for the

Translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I

Science.gov (United States)

Takahashi, Masae; Ishikawa, Yoichi

2013-06-01

We perform dispersion-corrected first-principles calculations, and far-infrared (terahertz) spectroscopic experiments at 4 K, to examine translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I. The calculated frequencies and relative intensities reproduce the observed spectrum to accuracy of 11 cm-1 or less. The stronger one of the two peaks assigned to the translational mode includes the stretching vibration of the weak hydrogen bond between the acetyl groups of a neighboring one-dimensional chain. The calculation of aspirin form II performed for comparison gives the stretching vibration of the weak hydrogen bond in one-dimensional chain.

Bonding and vibrational dynamics of a large π-conjugated molecule on a metal surface

International Nuclear Information System (INIS)

Temirov, R; Soubatch, S; Lassise, A; Tautz, F S

2008-01-01

The interplay between the substrate bonding of a large π-conjugated semiconductor molecule and the dynamical properties of the metal-organic interface is studied, employing the prototypical PTCDA/Ag(111) monolayer as an example. Both the coupling of molecular vibrations to the electron-hole-pair continuum of the metal surface and the inelastic scattering of tunnelling electrons by the molecular vibrations on their passage through the molecule are considered. The results of both types of experiment are consistent with the findings of measurements which probe the geometric and electronic structure of the adsorbate-substrate complex directly; generally speaking, they can be understood in the framework of standard theories for the electron-vibron coupling. While the experiments reported here in fact provide additional qualitative insights into the substrate bonding of our π-conjugated model molecule, their detailed quantitative understanding would require a full calculation of the dynamical interface properties, which is currently not available

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.

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)

Influence of vibrations and rotations of diatomic molecules on their physical properties: II. Refractive index, reactivity and diffusion coefficients

International Nuclear Information System (INIS)

Sharipov, Alexander S; Loukhovitski, Boris I; Starik, Alexander M

2016-01-01

The influence of the excitation of vibrational and rotational states of diatomic molecules (H 2 , N 2 , O 2 , NO, OH, CO, CH, HF and HCl) on refractive index, reactivity and transport coefficients was analyzed by using ab initio calculated data on the effective state-specific dipole moment and static polarizability obtained in the preceding paper of the present series. It has been revealed that, for non-polar molecules, the excitation both of vibrational and rotational degrees of freedom increases the averaged polarizability and, as a consequence, the refractive index. Meanwhile, for polar molecules, the effect of molecule excitation is more complex: it can either increase or decrease the refractive index. It was also shown that the excitation of molecules slightly influences the rate constants of barrierless chemical reactions between neutral particles; whereas, for ion–molecule reactions, this effect can be more pronounced. Analysis of the variation of diffusion coefficients, taking into account the effect of molecule excitation both on the collision diameter and on the well depth of intermolecular potential, exhibited that, for non-polar molecules, the effect associated with the change of collision diameter prevails. However, for polar molecules, the effect of the excitation of vibrational states on the well depth of intermolecular potential can compensate or even exceed the decrease of diffusion coefficient due to the averaged collision diameter rise. (paper)

Comparison of force fields and calculation methods for vibration intervals of isotopic H+3 molecules

International Nuclear Information System (INIS)

Carney, G.D.; Adler-Golden, S.M.; Lesseski, D.C.

1986-01-01

This paper reports (a) improved values for low-lying vibration intervals of H + 3 , H 2 D + , D 2 H + , and D + 3 calculated using the variational method and Simons--Parr--Finlan representations of the Carney--Porter and Dykstra--Swope ab initio H + 3 potential energy surfaces, (b) quartic normal coordinate force fields for isotopic H + 3 molecules, (c) comparisons of variational and second-order perturbation theory, and (d) convergence properties of the Lai--Hagstrom internal coordinate vibrational Hamiltonian. Standard deviations between experimental and ab initio fundamental vibration intervals of H + 3 , H 2 D + , D 2 H + , and D + 3 for these potential surfaces are 6.9 (Carney--Porter) and 1.2 cm -1 (Dykstra--Swope). The standard deviations between perturbation theory and exact variational fundamentals are 5 and 10 cm -1 for the respective surfaces. The internal coordinate Hamiltonian is found to be less efficient than the previously employed ''t'' coordinate Hamiltonian for these molecules, except in the case of H 2 D +

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.

Vibrational relaxation dynamics of SD molecules in As2S3: Observation of an anomalous isotope effect

International Nuclear Information System (INIS)

Engholm, J.R.; Happek, U.; Rella, C.W.

1995-01-01

It is generally assumed that the vibrational relaxation of molecular impurities in crystals and glasses mainly depends on the order of the decay process, with lower order processes leading to more rapid relaxation (a behavior that is known under the term open-quotes gap-lawclose quotes). Here we present measurements that contradict this assumption. Using high intensity psec pulses of the Stanford FEL we measured the relaxation rate of the SD vibrational stretch mode (at a frequency of 1800 cm) by applying a pump-probe technique. We find relaxation rates on the order of 2x10 9 sec -1 , which are a factor of 2 lower than those found for the isotope molecule SH (at a frequency of about 2500 cm - 1 ) in the same host 1 . We recall that the relaxation of the SD vibrational stretch mode is controlled by a lower order process as compared to the SH molecule, which is due to the smaller number of host vibrational quanta to match the energy of the stretch mode; a fact we have confirmed experimentally by temperature dependent relaxation measurements. Thus our remits are in marked contrast to the so-called open-quotes Gap-Lawclose quotes and emphasize the importance of the molecule - host coupling in the relaxation dynamics

Energía mareomotriz: potencial energético y medio ambiente

Directory of Open Access Journals (Sweden)

Julián Rodrigo Quintero González

2015-07-01

Full Text Available La energía mareomotriz ha tenido un gran desarrollo en relación a su potencial energético y el estudio de sus impactos ambientales. Este trabajo presenta una perspectiva acerca de estos dos aspectos que han sido ampliamente evaluados en diferentes países. Se concluye que el potencial energético de la energía mareomotriz es significativo, en relación con las capacidades instaladas de las plantas de energía actualmente en operación, con el incremento de la producción energética anual y con el número de nuevos proyectos en el marco global. Se indica también que existen impactos ambientales moderados con su implementación.

Vibrational properties of water molecules adsorbed in different zeolitic frameworks

International Nuclear Information System (INIS)

Crupi, V; Longo, F; Majolino, D; Venuti, V

2006-01-01

The perturbation of water 'sorbed' in samples of zeolites of different structural type, genesis, and cation composition (K-, Na-, Mg- and Ca-rich zeolites), namely the CHA framework of a synthetic K-chabazite, the LTA framework of synthetic Na-A and Mg50-A zeolites, and the NAT framework of a natural scolecite, has been studied by FTIR-ATR spectroscopy, in the -10 to +80 o C temperature range. The aim was to show how differences in the chemical composition and/or in the topology of the zeolite framework and, in particular, the possibility for the guest water molecules to develop guest-guest and/or host-guest interactions, lead to substantial differences in their vibrational dynamical properties. The spectra, collected in the O-H stretching and H 2 O bending mode regions, are complex, with multiple bands being observed. As far as water in the CHA and LTA frameworks is concerned, whose behaviour is governed by the balance of water-water, water-framework and water-extra-framework cations interactions, the assignment of the resolved components of the O-H stretching band has been discussed by fitting the band shapes into individual components attributed to H 2 O molecules engaged in different degrees of hydrogen bonding. A detailed quantitative picture of the connectivity pattern of water, as a function of temperature and according to the chemical and topological properties of the environment, is furnished. The H 2 O bending vibrational bands give additional information that perfectly agrees with the results obtained from the analysis of the O-H stretching spectral region. In the case of scolecite, a small-pored zeolite where water-water interactions are eliminated, the increased complexity observed in the infrared spectra in the O-H stretching and H 2 O bending regions was explained as due to the hydrogen bonding between the water molecules and the network, and also with the extra-framework cation. Furthermore, these observations have been correlated with the different

Classical dynamics of triatomic system: energized harmonic molecules

International Nuclear Information System (INIS)

Parr, C.A.; Kuppermann, A.; Porter, R.N.

1976-01-01

The dynamical assumptions underlying the Slater and RRK classical-mechanical theories of unimolecular reaction rates are investigated. The predictions of these theories for several nonlinear, triatomic, harmonically-bonded molecular models are compared with the results obtained from the integration of the classical equations of motion. The accuracy of the small-vibration and weak-coupling assumptions are found to break down at energies above about one quarter of a bond dissociation energy. Nonetheless, the small-vibration approximation predicts reaction frequencies in good agreement with the exact results for the models. The effects of rotation on intramolecular energy exchange are examined and found to be significant

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

S-matrix analysis of vibrational and alignment effects in intense-field multiphoton ionization of molecules

International Nuclear Information System (INIS)

Requate, A.

2007-03-01

Theoretical analysis of the vibrational excitation of small molecules during multiphoton ionization in intense laser fields of optical and infrared frequencies. Analysis of the alignment dependence of the electron impact ionization of diatomic molecules in the presence of an intense laser field as the final step in the process of Nonsequential Double Ionization. Quantum mechanical description using S-matrix theory in Strong Field Approximation (SFA), i.e. beyond perturbation theory. (orig.)

S-matrix analysis of vibrational and alignment effects in intense-field multiphoton ionization of molecules

Energy Technology Data Exchange (ETDEWEB)

Requate, A

2007-03-15

Theoretical analysis of the vibrational excitation of small molecules during multiphoton ionization in intense laser fields of optical and infrared frequencies. Analysis of the alignment dependence of the electron impact ionization of diatomic molecules in the presence of an intense laser field as the final step in the process of Nonsequential Double Ionization. Quantum mechanical description using S-matrix theory in Strong Field Approximation (SFA), i.e. beyond perturbation theory. (orig.)

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.

Diatomic-molecule vibrational potentials. II. New representationsa)

International Nuclear Information System (INIS)

Engelke, R.

1979-01-01

Two new representations of diatomic-molecule vibrational potentials are presented. One of these includes most of the previously employed series approximations as special cases. The new representations are tested against older ones by using Peek's ''exact'' numerical Born--Oppenheimer potentials for the 1ssigma/sub g/, 2pπ/sub u/, and 3dsigma/sub g/ states of H 2 + as test problems. Accuracy comparisons are made with Dunham, Thakkar, Ogilvie--Tipping, Coulomb-subtracted Ogilvie--Tipping, and Pade representations. A central idea of the new treatment is that it is not necessary to use a global representation of the potential over the region 0 or =1 and then match them smoothly to each other and to the Dunham expansion at R/R/sub e/=1. Attention is focused on finding improved approximations for R/R/sub e/>1, since this region exerts strong control on the vibrational eigenvalue spectrum and it is here, perhaps, where the older techniques are at their weakest. Known properties of the exact potential such as the R→infinity behavior and the dissociation energy can be built into the new forms a priori. If the dissociation energy is not known, the new methods allow it to be estimated with better accuracy then could be done previously. If one knows only Dunham coefficients, the Coulomb-subtracted Ogilvie--Tipping series is the superior representation. If one knows, in addition, the dissociation energy, the new representations are superior and give more accurate results on the interval R/R/sub e/> or =1

Isotope separation using vibrationally excited molecules

International Nuclear Information System (INIS)

1979-01-01

This invention relates to isotope separation employing isotopically selective vibrational excitation and vibration-translation reactions of the excited particles. Uranium enrichment, using uranium hexafluoride, is a particular embodiment. (U.K.)

Analysis of micro vibration in gas film of aerostatic guide way based on molecule collision theory

Directory of Open Access Journals (Sweden)

Yang Shao Hua

2016-01-01

Full Text Available Micro vibration of the aerostatic guide way has a significant impact on its dynamic characteristics and stability, which limits the development of pneumatic component. High pressure gas molecules have been collided with the supporting surface and the internal surface of the throttle during the flow process. Variable impulse of the surfaces aside for the gas film are affected by the changes of impulse which formed irregular impact force in horizontal and vertical direction. Micro-vibration takes place based on the natural frequency of the system and its frequency doubling. In this paper, the vibration model was established to describe the dynamic characteristics of the gas film, and the formation mechanism of micro vibration in the film is defined. Through the simulation analysis and experimental comparison, formation mechanism of the micro vibration in the gas film is confirmed. It was proposed that the micro vibration of gas film can be produced no matter whether there is a gas chamber or not in the throttle. Under the same conditions, the micro vibration of the guide way with air chamber is greater than that without any chamber. The frequency points of the vibration peaks are almost the same, as well as the vibration pattern in the frequency domain.

Direct observation of Young’s double-slit interferences in vibrationally resolved photoionization of diatomic molecules

Science.gov (United States)

Canton, Sophie E.; Plésiat, Etienne; Bozek, John D.; Rude, Bruce S.; Decleva, Piero; Martín, Fernando

2011-01-01

Vibrationally resolved valence-shell photoionization spectra of H2, N2 and CO have been measured in the photon energy range 20–300 eV using third-generation synchrotron radiation. Young’s double-slit interferences lead to oscillations in the corresponding vibrational ratios, showing that the molecules behave as two-center electron-wave emitters and that the associated interferences leave their trace in the angle-integrated photoionization cross section. In contrast to previous work, the oscillations are directly observable in the experiment, thereby removing any possible ambiguity related to the introduction of external parameters or fitting functions. A straightforward extension of an original idea proposed by Cohen and Fano [Cohen HD, Fano U (1966) Phys Rev 150:30] confirms this interpretation and shows that it is also valid for diatomic heteronuclear molecules. Results of accurate theoretical calculations are in excellent agreement with the experimental findings.

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.

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

Structural and vibrational study of a neurotransmitter molecule: Dopamine [4-(2-aminoethyl) benzene-1,2-diol].

Science.gov (United States)

Jha, Omkant; Yadav, T K; Yadav, R A

2018-01-15

Structural and vibrational studies for the most stable conformer of dopamine {4-(2-Aminoethyl) benzene-1, 2-diol} have been carried out at the DFT/B3LYP/6-311++G** level using the Gaussian 09 software. The IR and Raman spectra have been recorded and analyzed in light of the computed vibrational parameters using the DFT and the PEDs computed with the help of the GAR2PED software. Some of the fundamentals have considerably changed frequencies in going from benzene to dopamine. Except the rocking and wagging modes of the NH 2 group the other four modes are pure group modes. The rocking and wagging modes of the NH 2 group show mixing with the other modes. The two OH stretching vibrations are highly localized modes. The Kekule phenyl ring stretching mode is found to remain almost unchanged. The HOMO-LUMO study suggests the existence of charge transfer within the molecule and the energy gap supports the pharmacological active property of the dopamine molecule. The NBO analysis has been carried out to understand the proper and improper hydrogen bonding. Copyright © 2017. Published by Elsevier B.V.

Commutator perturbation method in the study of vibrational-rotational spectra of diatomic molecules

International Nuclear Information System (INIS)

Matamala-Vasquez, A.; Karwowski, J.

2000-01-01

The commutator perturbation method, an algebraic version of the Van Vleck-Primas perturbation method, expressed in terms of ladder operators, has been applied to solving the eigenvalue problem of the Hamiltonian describing the vibrational-rotational motion of a diatomic molecule. The physical model used in this work is based on Dunham's approach. The method facilitates obtaining both energies and eigenvectors in an algebraic way

Rovibrational Interaction and Vibrational Constants of the Symmetric Top Molecule 14NF3

Directory of Open Access Journals (Sweden)

Hamid Najib

2013-01-01

Full Text Available Several accurate experimental values of the and rotation-vibration interaction parameters and , , and vibrational constants have been extracted from the most recent high-resolution Fourier transform infrared, millimeter wave, and centimeter wave investigations in the spectra of the oblate symmetric top molecule 14NF3. The band-centres used are those of the four fundamental, the overtones, the combination, and hot bands identified in the region between 400 cm−1 and 2000 cm−1. Comparison of our constants with the ones measured previously, by infrared spectroscopy at low resolution, reveals orders of magnitude higher accuracy of the new values. The agreement between our values and those determined by ab initio calculations employing the TZ2Pf basis is excellent.

Numerical-analytic implementation of the higher-order canonical Van Vleck perturbation theory for the interpretation of medium-sized molecule vibrational spectra.

Science.gov (United States)

Krasnoshchekov, Sergey V; Isayeva, Elena V; Stepanov, Nikolay F

2012-04-12

Anharmonic vibrational states of semirigid polyatomic molecules are often studied using the second-order vibrational perturbation theory (VPT2). For efficient higher-order analysis, an approach based on the canonical Van Vleck perturbation theory (CVPT), the Watson Hamiltonian and operators of creation and annihilation of vibrational quanta is employed. This method allows analysis of the convergence of perturbation theory and solves a number of theoretical problems of VPT2, e.g., yields anharmonic constants y(ijk), z(ijkl), and allows the reliable evaluation of vibrational IR and Raman anharmonic intensities in the presence of resonances. Darling-Dennison and higher-order resonance coupling coefficients can be reliably evaluated as well. The method is illustrated on classic molecules: water and formaldehyde. A number of theoretical conclusions results, including the necessity of using sextic force field in the fourth order (CVPT4) and the nearly vanishing CVPT4 contributions for bending and wagging modes. The coefficients of perturbative Dunham-type Hamiltonians in high-orders of CVPT are found to conform to the rules of equality at different orders as earlier proven analytically for diatomic molecules. The method can serve as a good substitution of the more traditional VPT2.

Communication: atomic force detection of single-molecule nonlinear optical vibrational spectroscopy.

Science.gov (United States)

Saurabh, Prasoon; Mukamel, Shaul

2014-04-28

Atomic Force Microscopy (AFM) allows for a highly sensitive detection of spectroscopic signals. This has been first demonstrated for NMR of a single molecule and recently extended to stimulated Raman in the optical regime. We theoretically investigate the use of optical forces to detect time and frequency domain nonlinear optical signals. We show that, with proper phase matching, the AFM-detected signals closely resemble coherent heterodyne-detected signals. Applications are made to AFM-detected and heterodyne-detected vibrational resonances in Coherent Anti-Stokes Raman Spectroscopy (χ((3))) and sum or difference frequency generation (χ((2))).

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates.

Science.gov (United States)

Powers, Anna; Scribano, Yohann; Lauvergnat, David; Mebe, Elsy; Benoit, David M; Bačić, Zlatko

2018-04-14

We report a theoretical study of the frequency shift (redshift) of the stretching fundamental transition of an H 2 molecule confined inside the small dodecahedral cage of the structure II clathrate hydrate and its dependence on the condensed-phase environment. In order to determine how much the hydrate water molecules beyond the confining small cage contribute to the vibrational frequency shift, quantum five-dimensional (5D) calculations of the coupled translation-rotation eigenstates are performed for H 2 in the v=0 and v=1 vibrational states inside spherical clathrate hydrate domains of increasing radius and a growing number of water molecules, ranging from 20 for the isolated small cage to over 1900. In these calculations, both H 2 and the water domains are treated as rigid. The 5D intermolecular potential energy surface (PES) of H 2 inside a hydrate domain is assumed to be pairwise additive. The H 2 -H 2 O pair interaction, represented by the 5D (rigid monomer) PES that depends on the vibrational state of H 2 , v=0 or v=1, is derived from the high-quality ab initio full-dimensional (9D) PES of the H 2 -H 2 O complex [P. Valiron et al., J. Chem. Phys. 129, 134306 (2008)]. The H 2 vibrational frequency shift calculated for the largest clathrate domain considered, which mimics the condensed-phase environment, is about 10% larger in magnitude than that obtained by taking into account only the small cage. The calculated splittings of the translational fundamental of H 2 change very little with the domain size, unlike the H 2 j = 1 rotational splittings that decrease significantly as the domain size increases. The changes in both the vibrational frequency shift and the j = 1 rotational splitting due to the condensed-phase effects arise predominantly from the H 2 O molecules in the first three complete hydration shells around H 2 .

The effect of the condensed-phase environment on the vibrational frequency shift of a hydrogen molecule inside clathrate hydrates

Science.gov (United States)

Powers, Anna; Scribano, Yohann; Lauvergnat, David; Mebe, Elsy; Benoit, David M.; Bačić, Zlatko

2018-04-01

We report a theoretical study of the frequency shift (redshift) of the stretching fundamental transition of an H2 molecule confined inside the small dodecahedral cage of the structure II clathrate hydrate and its dependence on the condensed-phase environment. In order to determine how much the hydrate water molecules beyond the confining small cage contribute to the vibrational frequency shift, quantum five-dimensional (5D) calculations of the coupled translation-rotation eigenstates are performed for H2 in the v =0 and v =1 vibrational states inside spherical clathrate hydrate domains of increasing radius and a growing number of water molecules, ranging from 20 for the isolated small cage to over 1900. In these calculations, both H2 and the water domains are treated as rigid. The 5D intermolecular potential energy surface (PES) of H2 inside a hydrate domain is assumed to be pairwise additive. The H2-H2O pair interaction, represented by the 5D (rigid monomer) PES that depends on the vibrational state of H2, v =0 or v =1 , is derived from the high-quality ab initio full-dimensional (9D) PES of the H2-H2O complex [P. Valiron et al., J. Chem. Phys. 129, 134306 (2008)]. The H2 vibrational frequency shift calculated for the largest clathrate domain considered, which mimics the condensed-phase environment, is about 10% larger in magnitude than that obtained by taking into account only the small cage. The calculated splittings of the translational fundamental of H2 change very little with the domain size, unlike the H2 j = 1 rotational splittings that decrease significantly as the domain size increases. The changes in both the vibrational frequency shift and the j = 1 rotational splitting due to the condensed-phase effects arise predominantly from the H2O molecules in the first three complete hydration shells around H2.

DFT study of conformational and vibrational characteristics of 2-(2-hydroxyphenyl)benzothiazole molecule.

Science.gov (United States)

Pandey, Urmila; Srivastava, Mayuri; Singh, R P; Yadav, R A

2014-08-14

The conformational and IR and Raman spectral studies of 2-(2-hydroxyphenyl)benzothiazole have been carried out by using the DFT method at the B3LYP/6-311++G(**) level. The detailed vibrational assignments have been done on the basis of calculated potential energy distributions. Comparative studies of molecular geometries, atomic charges and vibrational fundamentals of all the conformers have been made. There are four possible conformers for this molecule. The optimized geometrical parameters obtained by B3LYP/6-311++G(**) method showed good agreement with the experimental X-ray data. The atomic polar tensor (APT) charges, Mulliken atomic charges, natural bond orbital (NBO) analysis and HOMO-LUMO energy gap of HBT and its conformers were also computed. Copyright © 2014 Elsevier B.V. All rights reserved.

General principles of vibrational spectroscopies

NARCIS (Netherlands)

Weckhuysen, B.M.; Schoonheydt, R.A.

2000-01-01

Atoms in molecules and solids do not remain in fixed relative positions, but vibrate about some mean position. This vibrational motion is quantized and at room temperature, most of the molecules in a given sample are in their lowest vibrational state. Absorption of electromagnetic radiation with

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.

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)

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...

Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations

Energy Technology Data Exchange (ETDEWEB)

Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Zhongshan Road 457, 116023 Dalian (China); Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de [Theoretische Chemie, Physikalisch-Chemisches Institut, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)

2015-10-28

Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in the present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed.

Assessing energy efficiency of electric car bottom furnaces intended for thermal energization of minerals

Science.gov (United States)

Nizhegorodov, A. I.

2017-01-01

The paper deals with a new concept of electric furnaces for roasting and thermal energization of vermiculite and other minerals with vibrational transportation of a single-layer mass under constant thermal field. The paper presents performance calculation and comparative assessment of energy data for furnaces of different modifications: flame and electric furnaces with three units, furnaces with six units and ones with series-parallel connection of units, and furnaces of new concept.

Effect of deuteration on the vibrational spectra of organic molecules

International Nuclear Information System (INIS)

Billes, Ferenc; Endredi, Henrietta; Varady, Balazs

2001-01-01

The stable isotope substitution of organic compounds deforms their vibrational spectra. The modifications of the spectra appear as band shifts and changes in intensities and shapes of the bands. The magnitude of the effect depends on the ratio of the masses of the new and old isotopes and on the atom active position. According to these mentioned reasons large effects can be observed only if hydrogen atoms are substituted. With the effect of the substitution we dealt already in a former lecture. In this lecture we concentrate on the effect of the change of hydrogen to deuterium. We investigate the changes both experimentally and theoretically. There are two possibilities: - the hydrogen atom is in an active position, its interaction with the environment is strong, either it can dissociate or move on the skeleton of the molecule (tautomerism, resonance) and it can build hydrogen bond, (e.g. it is connected to nitrogen and oxygen atoms); - the hydrogen atom is in an indifferent position in the molecule, its interaction with the environment is weak (e.g. it joins carbon atom). When building the hydrogen bond besides the hydrogen donors also acceptors exist, namely, oxygen and nitrogen atoms having non-bonded electron pairs. When comparing the experimental and theoretical (calculated) effects of this type of isotope changes one must take into account that the calculations refer to the isolated molecule while the experimental spectra characterize the compound. The hydrogen bond is a very strong intermolecular interaction and produces tremendous changes in the infrared spectrum of the molecule in comparison to the imagined theoretical spectrum of the molecule. Some bands disappear, appear, or shift and deform drastically. The H/D change diminishes these effects. Of course, these changes entail the shift of several bands. The Raman spectrum is less sensitive to the large dipole moment changes therefore the deuteration effect is there less dramatic. Deuteration of hydrogen

Approximative Krieger-Nelkin orientation averaging and anisotropy of water molecules vibrations; Aproksimativno Krieger-Nelkinovo orijentacijsko usrednjenje i anozotropija vibracija molekula lake vode

Energy Technology Data Exchange (ETDEWEB)

Markovic, M I [Elektrothenicki fakultet, Belgrade (Yugoslavia)

1974-07-01

Quantum-mechanics approach of water molecules dynamics should be taken into account for precise theoretical calculation of differential scattering cross sections of neutrons. Krieger and Nelkin have proposed an approximate method for averaging orientation of molecules regarding directions of incoming and scattered neutron. This paper shows that this approach can be successfully applied for general shape of water molecule vibration anisotropy.

Energía financiera

OpenAIRE

Altuve G., José G.

2016-01-01

La energía financiera surge como consecuencia de la unión de los conceptos energía y financiera. La primera, como la acción a seguir en un momento del tiempo, y la segunda vinculada al manejo de variables tales como: Estructura financiera y su costo de capital y, las decisiones de inversión consideradas bajo riesgo. Si se armonizan estos dos aspectos estamos en presencia de la fusión de la energía y la administración financiera en dos de sus variables más importantes. Financial power arise...

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

Bandshapes in vibrational spectroscopy

International Nuclear Information System (INIS)

Dijkman, F.G.

1978-01-01

A detailed account is given of the development of modern bandshape theories since 1965. An investigation into the relative contributions of statistical irreversible relaxation processes is described, for a series of molecules in which gradually the length of one molecular axis is increased. An investigation into the theoretical and experimental investigation of the broadening brought about by the effect of fluctuating intermolecular potentials on the vibrational frequency is also described. The effect of an intermolecular perturbative potential on anharmonic and Morse oscillators is discussed and the results are presented of a computation on the broadening of the vibrational band of some diatomic molecules in a rigid lattice type solvent. The broadening of the OH-stretching vibration in a number of aliphatic alcohols, the vibrational bandshapes of the acetylenic C-H stretching vibration and of the symmetric methyl stretching vibration are investigated. (Auth./ C.F.)

Collision dynamics of methyl radicals and highly vibrationally excited molecules using crossed molecular beams

International Nuclear Information System (INIS)

Chu, P.M.Y.

1991-10-01

The vibrational to translational (V→T) energy transfer in collisions between large highly vibrationally excited polyatomics and rare gases was investigated by time-of-flight techniques. Two different methods, UV excitation followed by intemal conversion and infrared multiphoton excitation (IRMPE), were used to form vibrationally excited molecular beams of hexafluorobenzene and sulfur hexafluoride, respectively. The product translational energy was found to be independent of the vibrational excitation. These results indicate that the probability distribution function for V→T energy transfer is peaked at zero. The collisional relaxation of large polyatomic molecules with rare gases most likely occurs through a rotationally mediated process. Photodissociation of nitrobenzene in a molecular beam was studied at 266 nm. Two primary dissociation channels were identified including simple bond rupture to produce nitrogen dioxide and phenyl radical and isomerization to form nitric oxide and phenoxy radical. The time-of-flight spectra indicate that simple bond rupture and isomerization occurs via two different mechanisms. Secondary dissociation of the phenoxy radicals to carbon monoxide and cyclopentadienyl radicals was observed as well as secondary photodissociation of phenyl radical to give H atom and benzyne. A supersonic methyl radical beam source is developed. The beam source configuration and conditions were optimized for CH 3 production from the thermal decomposition of azomethane. Elastic scattering of methyl radical and neon was used to differentiate between the methyl radicals and the residual azomethane in the molecular beam

Nonadiabatic effects on surfaces: Kohn anomaly, electronic damping of adsorbate vibrations, and local heating of single molecules

International Nuclear Information System (INIS)

Kroeger, J

2008-01-01

Three aspects of electron-phonon coupling at metal surfaces are reviewed. One aspect is the Kohn effect, which describes an anomalous dispersion relation of surface phonons due to quasi-one-dimensional nesting of Fermi surface contours. The combination of electron energy loss spectroscopy and angle-resolved photoelectron spectroscopy allows us to unambiguously characterize Kohn anomaly systems. A second aspect is the nonadiabatic damping of adsorbate vibrations. Characteristic spectroscopic line shapes of vibrational modes allow us to estimate the amount of energy transfer between the vibrational mode and electron-hole pairs. Case studies of a Kohn anomaly and nonadiabatic damping are provided by the hydrogen- and deuterium-covered Mo(110) surface. As a third aspect of interaction between electrons and phonons, local heating of a C 60 molecule adsorbed on Cu(100) and in contact with the tip of a scanning tunnelling microscope is covered

Diatomic molecule vibrational potentials: Accuracy of representations

International Nuclear Information System (INIS)

Engelke, R.

1978-01-01

A method is presented for increasing the radius of convergence of certain representations of diatomic molecule vibrational potentials. The method relies on using knowledge of the analytic structure of such potentials to the maximum when attempting to approximate them. The known singular point (due to the centrifugal and/or Coulomb potentials) at zero internuclear separation should be included in its exact form in an approximate representation. The efficacy of this idea is tested [using Peek's ''exact'' numerical Born-Oppenheimer potential for the (1ssigma/sub g/) 2 Σ + /sub g/ state of H + 2 as a test problem] when the representational form is the series of (1) Dunham, (2) Simons, Parr, and Finlan, (3) Thakkar, and (4) Ogilvie-Tipping, and also (5) when the form is a [2, 2] or a [3, 3] Pade approximant. Significant improvements in accuracy are obtained in some of these cases, particularly on the inner wall of the potential. A comparison of the effectiveness of the five methods is made both with and without the origin behavior being included exactly. This is useful in itself as no comprehensive accuracy comparison of the standard representations seems to have appeared in the literature. The Ogilvie-Tipping series, corrected at the origin for singular behavior, is the best representation presently available for states analogous to the (1ssigma/sub g/) 2 Σ + /sub g/ state of H + 2

An improved model of radiative transfer for the NLTE problem in the NIR bands of CO2 and CO molecules in the daytime atmosphere of Mars. 2. Population of vibrational states

Science.gov (United States)

Ogibalov, V. P.; Shved, G. M.

2017-09-01

The near-infrared (NIR) emission of the Martian atmosphere in the CO2 bands at 4.3, 2.7, 2.0, 1.6, 1.4, 1.3, 1.2, and 1.05 µm and in the CO bands at 4.7, 2.3, 1.6, and 1.2 µm is mainly generated under nonlocal thermodynamic equilibrium (NLTE) conditions for vibrational states, the transitions from which form the specified bands. The paper presents the results of simulations of the population of these states under NLTE for daytime conditions. In the cold high-latitude troposphere, the NLTE takes place much lower than in the troposphere under typical temperature conditions. If the NIR-radiation reflection from the surface is ignored, the population of high vibrational states substantially decreases, at least, in some layer of the lower atmosphere. However, inelastic collisions of CO2 and CO molecules with O atoms produce no considerable influence on the values of populations. The population of vibrational states, the transitions from which form NIR bands, is also almost insensitive to possible large values of the quenching-in-collision rate constants of vibrational states higher than CO2(0001). However, very large errors in the estimates of the population of vibrational states of the CO2 molecule (rather than the CO molecule!) can be caused by the uncertainty in the values of the rate constant of exchange between CO2 molecules by the energy quantum of the asymmetric stretching vibrational mode. For this intermolecular exchange, we recommend a possible way to restrict the vibrational excitation degree of the molecule that is a collision partner and to maintain simultaneously a sufficiently high accuracy in the population estimate.

Symbolic derivation of high-order Rayleigh-Schroedinger perturbation energies using computer algebra: Application to vibrational-rotational analysis of diatomic molecules

Energy Technology Data Exchange (ETDEWEB)

Herbert, John M. [Kansas State Univ., Manhattan, KS (United States). Dept. of Chemistry

1997-01-01

Rayleigh-Schroedinger perturbation theory is an effective and popular tool for describing low-lying vibrational and rotational states of molecules. This method, in conjunction with ab initio techniques for computation of electronic potential energy surfaces, can be used to calculate first-principles molecular vibrational-rotational energies to successive orders of approximation. Because of mathematical complexities, however, such perturbation calculations are rarely extended beyond the second order of approximation, although recent work by Herbert has provided a formula for the nth-order energy correction. This report extends that work and furnishes the remaining theoretical details (including a general formula for the Rayleigh-Schroedinger expansion coefficients) necessary for calculation of energy corrections to arbitrary order. The commercial computer algebra software Mathematica is employed to perform the prohibitively tedious symbolic manipulations necessary for derivation of generalized energy formulae in terms of universal constants, molecular constants, and quantum numbers. As a pedagogical example, a Hamiltonian operator tailored specifically to diatomic molecules is derived, and the perturbation formulae obtained from this Hamiltonian are evaluated for a number of such molecules. This work provides a foundation for future analyses of polyatomic molecules, since it demonstrates that arbitrary-order perturbation theory can successfully be applied with the aid of commercially available computer algebra software.

Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules

International Nuclear Information System (INIS)

Yu, Hua-Gen

2015-01-01

We report a rigorous full dimensional quantum dynamics algorithm, the multi-layer Lanczos method, for computing vibrational energies and dipole transition intensities of polyatomic molecules without any dynamics approximation. The multi-layer Lanczos method is developed by using a few advanced techniques including the guided spectral transform Lanczos method, multi-layer Lanczos iteration approach, recursive residue generation method, and dipole-wavefunction contraction. The quantum molecular Hamiltonian at the total angular momentum J = 0 is represented in a set of orthogonal polyspherical coordinates so that the large amplitude motions of vibrations are naturally described. In particular, the algorithm is general and problem-independent. An application is illustrated by calculating the infrared vibrational dipole transition spectrum of CH based on the ab initio T8 potential energy surface of Schwenke and Partridge and the low-order truncated ab initio dipole moment surfaces of Yurchenko and co-workers. A comparison with experiments is made. The algorithm is also applicable for Raman polarizability active spectra

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

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

PREFACE: Vibrations at surfaces Vibrations at surfaces

Science.gov (United States)

Rahman, Talat S.

2011-12-01

This special issue is dedicated to the phenomenon of vibrations at surfaces—a topic that was indispensible a couple of decades ago, since it was one of the few phenomena capable of revealing the nature of binding at solid surfaces. For clean surfaces, the frequencies of modes with characteristic displacement patterns revealed how surface geometry, as well as the nature of binding between atoms in the surface layers, could be different from that in the bulk solid. Dispersion of the surface phonons provided further measures of interatomic interactions. For chemisorbed molecules on surfaces, frequencies and dispersion of the vibrational modes were also critical for determining adsorption sites. In other words, vibrations at surfaces served as a reliable means of extracting information about surface structure, chemisorption and overlayer formation. Experimental techniques, such as electron energy loss spectroscopy and helium-atom-surface scattering, coupled with infra-red spectroscopy, were continually refined and their resolutions enhanced to capture subtleties in the dynamics of atoms and molecules at surfaces. Theoretical methods, whether based on empirical and semi-empirical interatomic potential or on ab initio electronic structure calculations, helped decipher experimental observations and provide deeper insights into the nature of the bond between atoms and molecules in regions of reduced symmetry, as encountered on solid surfaces. Vibrations at surfaces were thus an integral part of the set of phenomena that characterized surface science. Dedicated workshops and conferences were held to explore the variety of interesting and puzzling features revealed in experimental and theoretical investigations of surface vibrational modes and their dispersion. One such conference, Vibrations at Surfaces, first organized by Harald Ibach in Juelich in 1980, continues to this day. The 13th International Conference on Vibrations at Surfaces was held at the University of

Spectroscopy of vibrationally hot molecules: Hydrogen cyanide and acetylene

International Nuclear Information System (INIS)

Jonas, D.M.

1992-01-01

An efficient formula for calculating nuclear spin statistical weights is presented. New experimental methods to distinguish electric and magnetic multipole transitions are proposed and used to prove that the formaldehyde A - X 0-0 transition is a magnetic dipole transition. HIgh resolution vacuum ultraviolet studies of the A → X fluorescence excitation spectrum of hydrogen cyanide (HCN) have: (i) determined that only the (0,1,0) vibrational level of the HCN A-state has a sufficiently long fluorescence lifetime to be suitable for Stimulated Emission Pumping (SEP) studies; and (ii) measured the electric dipole moment of the A-state. Several transitions in the hydrogen cyanide A → X SEP spectrum are shown to be due to the axis-switching mechanism. From a Franck-Condon plot of the intensities and a comparison between sums of predicted rotational constants and sums of observed rotational constants, all of the remaining transitions in the SEP spectrum can be securly assigned. Two weak resonances; a 2:3 CH:CN stretch Fermi resonance and a 6:2 bend:CN stretch resonance appear in the SEP spectrum. Excitation of the CH stretching vibration is predicted and shown to be entirely absent, apart from resonances, in the HCN SEP spectrum. A → X SEP spectra of acetylene (HCCH) near E VIB = 7,000 cm -1 display a wealth of strong and fully assignable anharmonic resonances and forbidden rotational transitions. It is proved that Darling-Dennison resonance between the cis and trans bending vibrations is the crucial first step in a series of anharmonic resonances which can transfer nearly all the vibrational energy out of the initial CC stretch/trans-bend excitation at high vibrational energy. Secondary steps in the vibrational energy flow are vibrational-l-resonance and the '2345' Fermi resonance. For short times, the vibrational energy redistribution obeys very restrictive rules

Energized Oxygen : Speiser Current Sheet Bifurcation

Science.gov (United States)

George, D. E.; Jahn, J. M.

2017-12-01

A single population of energized Oxygen (O+) is shown to produce a cross-tail bifurcated current sheet in 2.5D PIC simulations of the magnetotail without the influence of magnetic reconnection. Treatment of oxygen in simulations of space plasmas, specifically a magnetotail current sheet, has been limited to thermal energies despite observations of and mechanisms which explain energized ions. We performed simulations of a homogeneous oxygen background, that has been energized in a physically appropriate manner, to study the behavior of current sheets and magnetic reconnection, specifically their bifurcation. This work uses a 2.5D explicit Particle-In-a-Cell (PIC) code to investigate the dynamics of energized heavy ions as they stream Dawn-to-Dusk in the magnetotail current sheet. We present a simulation study dealing with the response of a current sheet system to energized oxygen ions. We establish a, well known and studied, 2-species GEM Challenge Harris current sheet as a starting point. This system is known to eventually evolve and produce magnetic reconnection upon thinning of the current sheet. We added a uniform distribution of thermal O+ to the background. This 3-species system is also known to eventually evolve and produce magnetic reconnection. We add one additional variable to the system by providing an initial duskward velocity to energize the O+. We also traced individual particle motion within the PIC simulation. Three main results are shown. First, energized dawn- dusk streaming ions are clearly seen to exhibit sustained Speiser motion. Second, a single population of heavy ions clearly produces a stable bifurcated current sheet. Third, magnetic reconnection is not required to produce the bifurcated current sheet. Finally a bifurcated current sheet is compatible with the Harris current sheet model. This work is the first step in a series of investigations aimed at studying the effects of energized heavy ions on magnetic reconnection. This work differs

Estudio energético del sistema eléctrico en Ecuador. Impulso a la Energía Solar Fotovoltaica

OpenAIRE

Eras Almeida, Andrea Alejandra

2012-01-01

La realización de este proyecto en base a la legislación que promueve el desarrollo de la energía limpia, pretende mostrar los cambios que tendrá la matriz energética del Ecuador si se impone un aporte renovable a la producción de energía y sus beneficios con sus futuros proyectos emblemáticos. Así también, pretende el impulso a la energía solar fotovolataica a nivel de construcciones fijas, con inversión privada y para beneficio de la sociedad misma.

Zero-point vibrational effects on optical rotation

DEFF Research Database (Denmark)

Ruud, K.; Taylor, P.R.; Åstrand, P.-O.

2001-01-01

We investigate the effects of molecular vibrations on the optical rotation in two chiral molecules, methyloxirane and trans-2,3-dimethylthiirane. It is shown that the magnitude of zero-point vibrational corrections increases as the electronic contribution to the optical rotation increases....... Vibrational effects thus appear to be important for an overall estimate of the molecular optical rotation, amounting to about 20-30% of the electronic counterpart. We also investigate the special case of chirality introduced in a molecule through isotopic substitution. In this case, the zero-point vibrational...

Vibrational Spectroscopy and Astrobiology

Science.gov (United States)

Chaban, Galina M.; Kwak, D. (Technical Monitor)

2001-01-01

Role of vibrational spectroscopy in solving problems related to astrobiology will be discussed. Vibrational (infrared) spectroscopy is a very sensitive tool for identifying molecules. Theoretical approach used in this work is based on direct computation of anharmonic vibrational frequencies and intensities from electronic structure codes. One of the applications of this computational technique is possible identification of biological building blocks (amino acids, small peptides, DNA bases) in the interstellar medium (ISM). Identifying small biological molecules in the ISM is very important from the point of view of origin of life. Hybrid (quantum mechanics/molecular mechanics) theoretical techniques will be discussed that may allow to obtain accurate vibrational spectra of biomolecular building blocks and to create a database of spectroscopic signatures that can assist observations of these molecules in space. Another application of the direct computational spectroscopy technique is to help to design and analyze experimental observations of ice surfaces of one of the Jupiter's moons, Europa, that possibly contains hydrated salts. The presence of hydrated salts on the surface can be an indication of a subsurface ocean and the possible existence of life forms inhabiting such an ocean.

Vibrational Spectral Studies of Gemfibrozil

Science.gov (United States)

Benitta, T. Asenath; Balendiran, G. K.; James, C.

2008-11-01

The Fourier Transform Raman and infrared spectra of the crystallized drug molecule 5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid (Gemfibrozil) have been recorded and analyzed. Quantum chemical computational methods have been employed using Gaussian 03 software package based on Hartree Fock method for theoretically modeling the grown molecule. The optimized geometry and vibrational frequencies have been predicted. Observed vibrational modes have been assigned with the aid of normal coordinate analysis.

Energía minihidráulica : una alternativa energética para electrificación rural

OpenAIRE

Agudelo Flórez, Sergio Cipriano; Chamorro Rendón, Luis Javier

2002-01-01

Entre las actividades del Grupo de Energía Alternativa (GEA) de la Facultad de Ingeniería de la Universidad de Antioquia, se pretende el desarrollo de prototipos que aprovechen las fuentes no convencionales para la producción de energía eléctrica y así satisfacer las necesidades insatisfechas de las viviendas rurales aisladas de la red energética nacional. En la región del Oriente antioqueño, se encontró un formidable recurso hidráulico de grandes ríos, quebradas y fuentes de agua cercanas a ...

Understanding the reaction between muonium atoms and hydrogen molecules: zero point energy, tunnelling, and vibrational adiabaticity

Science.gov (United States)

Aldegunde, J.; Jambrina, P. G.; García, E.; Herrero, V. J.; Sáez-Rábanos, V.; Aoiz, F. J.

2013-11-01

The advent of very precise measurements of rate coefficients in reactions of muonium (Mu), the lightest hydrogen isotope, with H2 in its ground and first vibrational state and of kinetic isotope effects with respect to heavier isotopes has triggered a renewed interests in the field of muonic chemistry. The aim of the present article is to review the most recent results about the dynamics and mechanism of the reaction Mu+H2 to shed light on the importance of quantum effects such as tunnelling, the preservation of the zero point energy, and the vibrational adiabaticity. In addition to accurate quantum mechanical (QM) calculations, quasiclassical trajectories (QCT) have been run in order to check the reliability of this method for this isotopic variant. It has been found that the reaction with H2(v=0) is dominated by the high zero point energy (ZPE) of the products and that tunnelling is largely irrelevant. Accordingly, both QCT calculations that preserve the products' ZPE as well as those based on the Ring Polymer Molecular Dynamics methodology can reproduce the QM rate coefficients. However, when the hydrogen molecule is vibrationally excited, QCT calculations fail completely in the prediction of the huge vibrational enhancement of the reactivity. This failure is attributed to tunnelling, which plays a decisive role breaking the vibrational adiabaticity when v=1. By means of the analysis of the results, it can be concluded that the tunnelling takes place through the ν1=1 collinear barrier. Somehow, the tunnelling that is missing in the Mu+H2(v=0) reaction is found in Mu+H2(v=1).

Vibrational and cascade dissociation of H{sub 2}{sup +} ions by collision with gas molecules; Dissociation vibrationnelle et dissociation en cascade d'ions H{sub 2}{sup +} par collisions avec les molecules d'un gaz

Energy Technology Data Exchange (ETDEWEB)

Verveer, P [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

1966-07-01

Protons produced by collisional dissociation of H{sub 2}{sup +} ions have an energy spectrum with a narrow central peak. For a part the protons in this peak are produced by vibrational dissociation and for another part by a cascade of two collisions. For H{sub 2}{sup +} ions of 50 to 150 keV the cross section for vibrational dissociation is about 4.1 10{sup -19} cm{sup 2}/molecule in hydrogen and 1.1 10{sup -18} cm{sup 2}/molecule in argon. (author) [French] Les protons resultant de la dissociation par collisions d'ions H{sub 2}{sup +} dans un gaz ont un spectre d'energie qui presente un pic central tres etroit. Les protons dans ce pic proviennent, pour une part de la dissociation vibrationnelle et pour l'autre part d'une suite de deux collisions. Dans le domaine d'energie des ions H{sub 2}{sup +} de 50 a 150 keV la section efficace de dissociation vibrationnel vaut 4.1 10{sup -19} cm{sup 2}/molecule pour l'hydrogene et 1,1 10{sup -18} cm{sup 2}/molecule pour l'argon.

Heterogeneous Dynamics of Coupled Vibrations

NARCIS (Netherlands)

Cringus, Dan; Jansen, Thomas I. C.; Pshenichnikov, Maxim S.; Schoenlein, RW; Corkum, P; DeSilvestri, S; Nelson, KA; Riedle, E

2009-01-01

Frequency-dependent dynamics of coupled stretch vibrations of a water molecule are revealed by 2D IR correlation spectroscopy. These are caused by non-Gaussian fluctuations of the environment around the individual OH stretch vibrations.

Nonlinear quantum dynamics in diatomic molecules: Vibration, rotation and spin

International Nuclear Information System (INIS)

Yang, Ciann-Dong; Weng, Hung-Jen

2012-01-01

Highlights: ► This paper reveals the internal nonlinear dynamics embedded in a molecular quantum state. ► Analyze quantum molecular dynamics in a deterministic way, while preserving the consistency with probability interpretation. ► Molecular vibration–rotation interaction and spin–orbital coupling are considered simultaneously. ► Spin is just the remnant angular motion when orbital angular momentum is zero. ► Spin is the “zero dynamics” of nonlinear quantum dynamics. - Abstract: For a given molecular wavefunction Ψ, the probability density function Ψ ∗ Ψ is not the only information that can be extracted from Ψ. We point out in this paper that nonlinear quantum dynamics of a diatomic molecule, completely consistent with the probability prediction of quantum mechanics, does exist and can be derived from the quantum Hamilton equations of motion determined by Ψ. It can be said that the probability density function Ψ ∗ Ψ is an external representation of the quantum state Ψ, while the related Hamilton dynamics is an internal representation of Ψ, which reveals the internal mechanism underlying the externally observed random events. The proposed internal representation of Ψ establishes a bridge between nonlinear dynamics and quantum mechanics, which allows the methods and tools already developed by the former to be applied to the latter. Based on the quantum Hamilton equations of motion derived from Ψ, vibration, rotation and spin motions of a diatomic molecule and the interactions between them can be analyzed simultaneously. The resulting dynamic analysis of molecular motion is compared with the conventional probability analysis and the consistency between them is demonstrated.

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.

Isotope separation process by transfer of vibrational energy

International Nuclear Information System (INIS)

Angelie, C.; Cauchetier, M.; Paris, J.

1983-01-01

This process consists in exciting A molecules by absorption of a pulsed light beam, then in exciting until their dissociation X molecules, present in several isotopic forms, by a vibrational transfer between the A molecules and the X molecules, the A molecules having a dissociation energy greater than that of the X molecules, the duration and energy of the light pulses being such that the absorption time by the A molecules is less than the excitation time of the X molecules and the temperature conditions such that the thermal width of the vibration rays is at the most near the isotopic difference between the resonance rays of the two isotopic varieties [fr

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

Analysis of experimental positron-molecule binding energies

International Nuclear Information System (INIS)

Danielson, J R; Surko, C M; Young, J A

2010-01-01

Experiments show that positron annihilation on molecules frequently occurs via capture into vibrational Feshbach resonances. In these cases, the downshifts in the annihilation spectra from the vibrational mode spectra provide measures of the positron-molecule binding energies. An analysis of these binding energy data is presented in terms of the molecular dipole polarizability, the permanent dipole moment, and the number of π bonds in aromatic molecules. The results of this analysis are in reasonably good agreement with other information about positron-molecule bound states. Predictions for other targets and promising candidate molecules for further investigation are discussed.

El futuro energético de Japón

Directory of Open Access Journals (Sweden)

María Francisca Casado

2016-05-01

Full Text Available Tras el triple desastre del 11 de marzo de 2011, Japón se encuentra en una encrucijada energética. A corto y medio plazo depende de las importaciones de combustibles fósiles para garantizar su seguridad energética, pero el largo plazo está por decidir y lo determinarán las decisiones que tome en estos años. Como consta en su Estrategia de Seguridad Nacional, para Japón la seguridad energética es una cuestión de seguridad nacional. El artículo revisa la trayectoria nuclear nipona, estudia cuáles son los factores que configuran el mercado eléctrico japonés y analiza su actual situación energética. Por otra parte, también repasa los principios que han marcado su política energética, deteniéndose a evaluar los dos últimos Planes Estratégicos de Energía –uno anterior y otro posterior a Fukushima- antes de adentrarse en el debate sobre la composición óptima del futuro mix energético para cumplir con su trilema de la seguridad energética, marcado por su compromiso con el medio ambiente.

Energized Learning

Science.gov (United States)

college-level courses. The site includes lessons and activities that develop specific skills and knowledge that planning for an energy efficient future involves knowledge of science, mathematics, economics and skepticism about their predictive power. At the core of the Energized Leaning site is a interactive web-based

Dynamics of Activated Molecules

Energy Technology Data Exchange (ETDEWEB)

Mullin, Amy S. [Univ. of Maryland, College Park, MD (United States)

2016-11-16

Experimental studies have been performed to investigate the collisional energy transfer processes of gas-phase molecules that contain large amounts of internal energy. Such molecules are prototypes for molecules under high temperature conditions relevant in combustion and information about their energy transfer mechanisms is needed for a detailed understanding and modeling of the chemistry. We use high resolution transient IR absorption spectroscopy to measure the full, nascent product distributions for collisions of small bath molecules that relax highly vibrationally excited pyrazine molecules with E=38000 cm-1 of vibrational energy. To perform these studies, we developed new instrumentation based on modern IR light sources to expand our experimental capabilities to investigate new molecules as collision partners. This final report describes our research in four areas: the characterization of a new transient absorption spectrometer and the results of state-resolved collision studies of pyrazine(E) with HCl, methane and ammonia. Through this research we have gained fundamental new insights into the microscopic details of relatively large complex molecules at high energy as they undergo quenching collisions and redistribute their energy.

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

Emission spectra of the species ablated from a solid target submerged in liquid: vibrational temperature of C2 molecules in water-confined geometry

International Nuclear Information System (INIS)

Sakka, Tetsuo; Saito, Kotaro; Ogata, Yukio H.

2002-01-01

Emission spectra of C 2 molecules produced at the water-graphite interface by pulsed laser irradiation were obtained at various delay times from the irradiation. Vibrational temperature was determined by the Boltzmann plot based on the vibrational bands in Δν=-1 branch of the Swan system. The results show that it was ca. 5000 K and did not change significantly with the delay time. With increasing the delay time up to ca. 500 ns the signal from the Swan band disappeared before the decrease of the vibrational temperature. The results were explained by the formation of a gas cavity and its collapse at several hundreds of nanoseconds from the laser pulse

The Utilization of Low Frequency Raman Spectra of Gases for the Study of Molecules with Large Amplitude Vibration

Institute of Scientific and Technical Information of China (English)

James R. Durig; Sarah Xiao-hua Zhou; Joshua Klaassen; Arindam Ganguly

2009-01-01

The utilization of the Raman spectra of the low frequency bending mode for three quasi-linear molecules, disiloxane, (SiH3)2 O; methylisocyanate, CH3NCO; and dimethy lisocyanate, (CH3)2SiHNCO for observing the low frequency anharmonic bending vibration is demonstrated which is superior to the corresponding far infrared spectra. From the observed frequencies from the Raman spectra the potential function governing the heavy atom motion to linearity has been obtained from which the barrier has been determined. These experimental values are compared to the ab ini-tio predicted values. Also low frequency Raman spectra of the ring puckering vibration of chlorocy-clobutane, c-C4H7Cl, bromocyclobutane, c-C4H7Br, and aminocyclobutane, c-C4H7NH2, have been utilized to obtain the potential function governing the ring inversion for these molecules. The deter-mined barriers to planarity are compared to those obtained from MP2 (full) ab initio and density functional theory B3LYP calculations by utilizing a variety of basis sets. For all of these studies it is shown that the Raman spectra are superior to the infrared spectra for determining the frequencies of the excited state transitions.

Energía y cambio climático

Directory of Open Access Journals (Sweden)

Wilfredo Bulege Gutiérrez

2014-06-01

Full Text Available Es claro que el crecimiento de la población, la extracción de materiales, la producción alimentaria y el incremento de energía para todas las actividades humanas nos conducen a un estado de colisión con las capacidades de la biosfera y los ecosistemas en el proceso de asegurar la provisión de bienes y servicios indispensables para la vida (1. La producción de energía convencional y contaminante es hoy una de las más graves en este escenario, tanto que la comunidad internacional y las potencias ya han empezado a dar muestras de preocupación por la seguridad energética y, con ello por la amenaza del cambio climático. En el actual cambio climático por primera vez se viene demostrando que la humanidad ha cambiado decisivamente un ciclo liberando CO2 a la atmósfera a través de la quema de combustibles fósiles y cambios en el uso del suelo por más de 500 000 años. El origen del cambio climático se remonta a dos grandes transformaciones en el uso de la energía. En primer lugar, la energía hidráulica fue reemplazada por el carbón, una fuente de energía condensada por la naturaleza a lo largo de millones de años. Fue el aprovechamiento del carbón para nuevas tecnologías lo que propulsó la revolución industrial y desató aumentos sin precedentes en la productividad. La segunda gran transformación ocurrió 150 años más tarde. El petróleo había sido una fuente de energía humana durante milenios. En China, por ejemplo, se registran pozos petroleros ya en el siglo IV. No obstante, la utilización del petróleo para los motores de combustión interna a comienzos del siglo XX marcó el inicio de una revolución en el transporte. La quema de carbón y petróleo, junto con el gas natural, ha transformado a las sociedades humanas al proveerle la energía impulsora de grandes aumentos en la riqueza y la productividad, pero también ha impulsado el cambio climático (2. La economía humana ha crecido vertiginosamente, se multiplic

Propuesta de la certificación energética, mediante simulación dinámica, como herramienta de gestión energética ISO 50001 Versus auditoria energética en edificios.

OpenAIRE

Rey Hernández, Javier María; Rey Hernández, Alberto; Velasco, Eloy; San José, Julio; Rey Martinez, Francisco Javier

2017-01-01

Producción Científica El objetivo es el estudio de la gestión energética ISO 50001, mediante las herramientas de sistema de gestión tales como la auditoría energética y compararlo con la certificación energética mediante simulación dinámica, aplicadas a un edificio universitario estándar. La metodología empleada para alcanzar unos resultados de ahorro y eficiencia energética, aplicados a un edificio universitario, pretenden servir de modelo para poder extrapolarlos a edificios que compo...

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.

2008 Vibrational Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Philip J. Reid

2009-09-21

The conference focuses on using vibrational spectroscopy to probe structure and dynamics of molecules in gases, liquids, and interfaces. The goal is to bring together a collection of researchers who share common interests and who will gain from discussing work at the forefront of several connected areas. The intent is to emphasize the insights and understanding that studies of vibrations provide about a variety of systems.

A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst

Energy Technology Data Exchange (ETDEWEB)

Kneebone, Jared L. [Univ. of Rochester, Rochester, NY (United States); Daifuku, Stephanie L. [Univ. of Rochester, Rochester, NY (United States); Kehl, Jeffrey A. [Univ. of Rochester, Rochester, NY (United States); Wu, Gang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chung, Hoon T. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Hu, Michael Y. [Argonne National Lab. (ANL), Argonne, IL (United States); Alp, E. Ercan [Argonne National Lab. (ANL), Argonne, IL (United States); More, Karren L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Zelenay, Piotr [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Holby, Edward F. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Neidig, Michael L. [Univ. of Rochester, Rochester, NY (United States)

2017-07-06

While non-precious metal M-N-C (M = Fe or Co) catalysts have been developed that are effective for the oxygen reduction reaction in polymer electrolyte fuel cells, no consensus has yet been reached regarding the nature of the M sites in these heterogeneous catalysts that are responsible for reaction with dioxygen (O₂). While multiple studies have developed correlations between Fe distributions in as-prepared catalysts and ORR activity, the direct identification of sites reactive towards O₂ or O₂-analog molecules remains a significant challenge. In the present study, we demonstrate a new approach to identifying and characterizing potential Fe active sites in complex ORR catalysts that combines an effective probe molecule (NO_(g)) Mössbauer spectroscopy and nuclear resonance vibrational spectroscopy (NRVS) with density functional theory (DFT) calculations. Mössbauer spectroscopic studies demonstrate that NO_(g) treatment of electrochemically reduced PANI-57Fe-C leads to selective reaction with only a sub-set of the Fe species present. Nuclear resonance vibrational spectroscopic studies identified new Fe-ligand vibrations associated with the site reactive towards NO_(g). DFT calculations of vibrational properties of a small selection of previously proposed active site structures suggest that graphene zig-zag edge hosted Fe-N structures may be responsible for the observed vibrational behavior with NO_(g) probe molecules. Moreover, such sites are likely also reactive to O₂, possibly serving as the ORR active sites in the synthesized materials.

Molecular vibrations the theory of infrared and Raman vibrational spectra

CERN Document Server

Wilson, E Bright; Cross, Paul C

1980-01-01

Pedagogical classic and essential reference focuses on mathematics of detailed vibrational analyses of polyatomic molecules, advancing from application of wave mechanics to potential functions and methods of solving secular determinant.

Conocimiento de Energía: Principios Esenciales y Conceptos Fundamentales para la Educación de Energía

Energy Technology Data Exchange (ETDEWEB)

None

2014-06-01

This is the Spanish version of our Energy Literacy guidebook. Esta guía presenta conceptos de energía que, cuando se entienden y se aplican, ayudan a individuos y a comunidades a tomar decisiones sobre la energía con conocimiento de causa. No es un currículo sino que ofrece un marco sobre el cual puede basarse un plan de estudios. La guía se dirige a cualquier persona que participe en la educación de energía.

Estudio de la autosuficiencia energética de una vivienda unifamiliar

OpenAIRE

Zeggaf, Itimad

2015-01-01

El título del proyecto es “Estudio de la autosuficiencia energética de una vivienda unifamiliar”. Una vivienda energéticamente autosuficiente no puede depender de ningún tipo de compañía para satisfacer las necesidades energéticas del usuario. Este proyecto estudia las necesidades energéticas de una vivienda unifamiliar habitada por 4 personas, planteando una solución que abastezca sus necesidades energéticas mediante las energías renovables. También se estudia el aprovechamiento del agua ...

Pathways for Energization of Ca in Mercury's Exosphere

Science.gov (United States)

Killen, Rosemary M.

2015-01-01

We investigate the possible pathways to produce the extreme energy observed in the calcium exosphere of Mercury. Any mechanism must explain the facts that Ca in Mercury's exosphere is extremely hot, that it is seen almost exclusively on the dawnside of the planet, and that its content varies seasonally, not sporadically. Simple diatomic molecules or their clusters are considered, focusing on calcium oxides while acknowledging that Ca sulfides may also be the precursor molecules. We first discuss impact vaporization to justify the assumption that CaO and Ca-oxide clusters are expected from impacts on Mercury. Then we discuss processes by which the atomic Ca is energized to a 70,000 K gas. The processes considered are (1) electron-impact dissociation of CaO molecules, (2) spontaneous dissociation of Ca-bearing molecules following impact vaporization, (3) shock-induced dissociative ionization, (4) photodissociation and (5) sputtering. We conclude that electron-impact dissociation cannot produce the required abundance of Ca, and sputtering cannot reproduce the observed spatial and temporal variation that is measured. Spontaneous dissociation is unlikely to result in the high energy that is seen. Of the two remaining processes, shock induced dissociative ionization produces the required energy and comes close to producing the required abundance, but rates are highly dependent on the incoming velocity distribution of the impactors. Photodissociation probably can produce the required abundance of Ca, but simulations show that photodissociation cannot reproduce the observed spatial distribution.

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)

Explicit Consideration of Water Molecules to Study Vibrational Circular DICHROÎSM of Monosaccharide's

Science.gov (United States)

Moussi, Sofiane; Ouamerali, Ourida

2014-06-01

Carbohydrates have multiples roles in biological systems. It has been found that the glycoside bond is fundamentally important in many aspects of chemistry and biology and forms the basis of carbohydrate chemistry. That means the stereochemical information, namely, glycosidic linkages α or β, gives an significant features of the carbohydrate glycosidation position of the glycosylic acceptor. For these reasons, much effort was made for the synthesis and analysis of the glycoside bond. Vibrational circular dichroism VCD has some advantages over conventional electronic circular dichroism (ECD) due to the applicability to all organic molecules and the reliability of ab initio quantum calculation. However, for a molecule with many chiral centers such as carbohydrates, determination of the absolute configuration tends to be difficult because the information from each stereochemical center is mixed and averaged over the spectrum. In the CH stretching region, only two VCD studies on carbohydrates have been reported and spectra--structure correlation, as determined for the glycoside band, remains to be investigated. T. Taniguchi and collaborators report that methyl glycosides exhibit a characteristic VCD peak, the sign of which solely reflects the C-1 absolute configuration. This work is a theoretical contribution to study the behaviour of VCD spectrum's of the monosaccharides when the water molecules are taken explicitly. This study is focused on six different monosaccharides in theirs absolute configuration R and S. We used the method of density functional theory DFT by means of the B3LYP hybrid functional and 6-31G * basis set.

Coherent vibrational dynamics

CERN Document Server

Lanzani, Guglielmo; De Silvestri, Sandro

2007-01-01

Vibrational spectroscopy is a powerful investigation tool for a wide class of materials covering diverse areas in physics, chemistry and biology. The continuous development in the laser field regarding ultrashort pulse generation has led to the possibility of producing light pulses that can follow vibrational motion coupled to the electronic transitions in molecules and solids in real time. Aimed at researchers and graduate students using vibrational spectroscopy, this book provides both introductory chapters as well as more advanced contents reporting on recent progress. It also provides a good starting point for scientists seeking a sound introduction to ultrafast optics and spectroscopic techniques.

Low-energy positron interactions with atoms and molecules

International Nuclear Information System (INIS)

Surko, C M; Gribakin, G F; Buckman, S J

2005-01-01

This paper is a review of low-energy positron interactions with atoms and molecules. Processes of interest include elastic scattering, electronic and vibrational excitation, ionization, positronium formation and annihilation. An overview is presented of the currently available theoretical and experimental techniques to study these phenomena, including the use of trap-based positron beam sources to study collision processes with improved energy resolution. State-resolved measurements of electronic and vibrational excitation cross sections and measurement of annihilation rates in atoms and molecules as a function of incident positron energy are discussed. Where data are available, comparisons are made with analogous electron scattering cross sections. Resonance phenomena, common in electron scattering, appear to be less common in positron scattering. Possible exceptions include the sharp onsets of positron-impact electronic and vibrational excitation of selected molecules. Recent energy-resolved studies of positron annihilation in hydrocarbons containing more than a few carbon atoms provide direct evidence that vibrational Feshbach resonances underpin the anomalously large annihilation rates observed for many polyatomic species. We discuss open questions regarding this process in larger molecules, as well as positron annihilation in smaller molecules where the theoretical picture is less clear. (topical review)

Energía Undimotriz, alternativa para la producción de Energía Eléctrica en la Provincia de Santa Elena

Directory of Open Access Journals (Sweden)

Rolando Calero

2015-10-01

Full Text Available La energía undimotriz, es la energía que permite obtener electricidad a partir de energía mecánica generada por el movimiento de las olas. Es uno de los tipos de energías renovables con más recientes estudios, y presenta enormes ventajas frente a otras energías renovables debido a que se tendría mayor facilidad para predecir condiciones geológicas óptimas que permitan la mayor eficiencia en sus procesos. Debido a que es más fácil llegar a predecir condiciones óptimas de oleaje, en comparación con la obtenida con  los vientos para obtener energía eólica, donde su variabilidad es menor.En este trabajo se espera aportar y dilucidar con datosespecíficos sobre la morfología de la zonamarítima en la provincia de Santa Elena, tratando depredecir si las características propias del lugar son idóneas  para producir electricidad en base a la implementación de energíaundimotriz, como fuente renovable no convencional utilizando las tecnologías actuales para este propósito.

Tunnel magnetoresistance of magnetic molecules with spin-vibron coupling

Directory of Open Access Journals (Sweden)

Ahmed Kenawy

2017-05-01

Full Text Available The effect of molecular vibrations on the tunnel magnetoresistance (TMR of a magnetic tunnel junction with a single spin-anisotropic molecule interconnecting its electrodes is investigated theoretically. We demonstrate that if these vibrations couple at the same time to the charge of tunneling electrons and to the spin of the molecule, the spin anisotropy of such a molecule becomes enhanced. This has, in turn, a profound impact on the TMR of such a device showing that molecular vibrations lead to a significant change of spin-polarized transport, differing for the parallel and antiparallel magnetic configuration of the junction.

Importancia de las energías renovables en la seguridad energética y su relación con el crecimiento económico.

Directory of Open Access Journals (Sweden)

Lilian Paola Umbarila Valencia

2015-12-01

Full Text Available La creciente demanda de las necesidades sociales a nivel global, impulsada por los hábitos de vida y la forma en la que se organizan las regiones ha llevado al crecimiento paralelo de la industria y con ello al creciente aumento del consumo de energía. Este artículo de investigación reflexiona acerca de la relevancia que tienen las energías renovables para la seguridad energética, teniendo en cuenta la inestabilidad de los precios del petróleo y su influencia en el mercado de los hidrocarburos como fuente primaria de energía. Se evidencian los avances que han tenido las tecnologías de energías renovables a nivel global, regional y local y el rol que juegan en la independencia energética y en la mitigación del impacto ambiental. Se concluye que las naciones deben buscar la optimización de las energías renovables desde los ámbitos: local, regional y global propendiendo por su uso adecuado desde la legislación. El futuro de las energías renovables está dado por la rentabilidad, ya que para que el uso de éstas siga creciendo, deben seguir atrayendo capital lo cual significa que los inversores deben ver una rentabilidad competitiva. Otra recomendación importante es la integración de la energía renovable en la red, incluyendo fuentes de generación intermitentes e incluso imprevisibles. 

Temas de Física para Ingeniería: Trabajo y energía

OpenAIRE

Beléndez, Augusto; Pastor Antón, Carlos; Bernabeu, Guillermo

1988-01-01

Apuntes de Mecánica: "Trabajo y energía". Trabajo y potencia. Energía cinética, teorema de la energía cinética. Fuerzas conservativas, energía potencial. Energía potencial gravitatoria. Principio de conservación de la energía mecánica. Choques.

Dissimilar Dynamics of Coupled Water Vibrations

NARCIS (Netherlands)

Jansen, Thomas L. C.; Cringus, Dan; Pshenichnikov, Maxim S.

2009-01-01

Dissimilar dynamics of coupled stretch vibrations of a water molecule are revealed by two-dimensional, IR correlation spectroscopy. These are caused by essentially non-Gaussian fluctuations of the electric field exerted by the environment on the individual OH stretch vibrations. Non-Gaussian

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

Cosecha de energía

OpenAIRE

García Ojero, Jesús

2016-01-01

En este trabajo se analizarán los distintos métodos conocidos de extraer energía de fuentes tanto naturales como las producidas por el ser humano, entre las que se pueden distinguir las vibraciones mecánicas, gradientes de temperatura o las ondas electromagnéticas emitidas por aparatos electrónicos. Primero realizaremos una revisión bibliográfica de distintos métodos de obtención de energía a partir de vibraciones mecánicas, utilizando materiales piezoeléctricos y actuadores electromagnéticos...

Maximizing semi-active vibration isolation utilizing a magnetorheological damper with an inner bypass configuration

Energy Technology Data Exchange (ETDEWEB)

Bai, Xian-Xu, E-mail: bai@hfut.edu.cn [Department of Vehicle Engineering, Hefei University of Technology, Hefei 230009 (China); Wereley, Norman M.; Hu, Wei [Department of Aerospace Engineering, University of Maryland, College Park, Maryland 20742 (United States)

2015-05-07

A single-degree-of-freedom (SDOF) semi-active vibration control system based on a magnetorheological (MR) damper with an inner bypass is investigated in this paper. The MR damper employing a pair of concentric tubes, between which the key structure, i.e., the inner bypass, is formed and MR fluids are energized, is designed to provide large dynamic range (i.e., ratio of field-on damping force to field-off damping force) and damping force range. The damping force performance of the MR damper is modeled using phenomenological model and verified by the experimental tests. In order to assess its feasibility and capability in vibration control systems, the mathematical model of a SDOF semi-active vibration control system based on the MR damper and skyhook control strategy is established. Using an MTS 244 hydraulic vibration exciter system and a dSPACE DS1103 real-time simulation system, experimental study for the SDOF semi-active vibration control system is also conducted. Simulation results are compared to experimental measurements.

Vibrational and orientational dynamics of water in aqueous hydroxide solutions.

Science.gov (United States)

Hunger, Johannes; Liu, Liyuan; Tielrooij, Klaas-Jan; Bonn, Mischa; Bakker, Huib

2011-09-28

We report the vibrational and orientational dynamics of water molecules in isotopically diluted NaOH and NaOD solutions using polarization-resolved femtosecond vibrational spectroscopy and terahertz time-domain dielectric relaxation measurements. We observe a speed-up of the vibrational relaxation of the O-D stretching vibration of HDO molecules outside the first hydration shell of OH(-) from 1.7 ± 0.2 ps for neat water to 1.0 ± 0.2 ps for a solution of 5 M NaOH in HDO:H(2)O. For the O-H vibration of HDO molecules outside the first hydration shell of OD(-), we observe a similar speed-up from 750 ± 50 fs to 600 ± 50 fs for a solution of 6 M NaOD in HDO:D(2)O. The acceleration of the decay is assigned to fluctuations in the energy levels of the HDO molecules due to charge transfer events and charge fluctuations. The reorientation dynamics of water molecules outside the first hydration shell are observed to show the same time constant of 2.5 ± 0.2 ps as in bulk liquid water, indicating that there is no long range effect of the hydroxide ion on the hydrogen-bond structure of liquid water. The terahertz dielectric relaxation experiments show that the transfer of the hydroxide ion through liquid water involves the simultaneous motion of ~7 surrounding water molecules, considerably less than previously reported for the proton. © 2011 American Institute of Physics

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.

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-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

Por uma nova ordem energética global? potencialidades e perspectivas da questão energética entre os países BRICS

Directory of Open Access Journals (Sweden)

José María Gómez

2012-12-01

Full Text Available O presente artigo propõe analisar a questão energética entre os BRICS e o potencial de rearticulação da ordem energética global que dela emerge. Para tal, realiza três movimentos. Em primeiro lugar, investiga o crescente impacto agregado dos países BRICS no cenário energético global, com vistas a analisar seu avanço em uma temática até então reduto dos países desenvolvidos. Em segundo lugar, aborda a matriz energética de cada um dos cinco países do ponto de vista de suas economias políticas e da questão da sustentabilidade. Em terceiro lugar, e com base na seção anterior, propõe mapear as áreas de conflito e de possível aproximação entre os BRICS, na tentativa de localizar as possibilidades e limites da sua cooperação energética. Com base nessa investigação, conclui que, diante das potencialidades para a cooperação entre os países, a organização de suas ofertas e demandas energéticas nacionais pode permitir ao agrupamento articular-se como um novo polo no cenário energético global.

Development of varying magnetic field analysis technology caused by vibration of MRI apparatus

International Nuclear Information System (INIS)

Imamura, Yukinobu; Motoshiromizu, Hirofumi; Abe, Mitsushi; Watanabe, Hiroyuki; Takeuchi, Hiroyuki

2015-01-01

In Magnetic Resonance Imaging (MRI) apparatus, pulse current is energized to the gradient coils in a strong static magnetic field generated by the static magnetic poles. Since electromagnetic force (i.e. Lorentz force) is generated in the gradient coils, the MRI magnet system vibrates. On the other hand, vibration of the MRI magnet system is affected by electromagnetic force caused by static magnetic poles vibration. As the vibration of MRI magnet system causes magnetic field disturbance (so-called 'error magnetic field') and affect image quality, it is important to evaluate them in the design process. In this study, a varying magnetic field evaluation method for MRI magnet system was developed. Vibration and electromagnetic force is considered in the weak coupling formation using the Modal Magnetic Dumping (MMD) method. In the eddy current analysis by vibration, the displacement was considered in the magnetic field changes in the finite elements. Error magnetic field caused by equipment vibration was obtained by superposition of the static magnetic field fluctuation and the eddy current magnetic field. Then open type MRI magnet was evaluated by the proposed methodology. A a result, vibration of static magnet poles were suppressed by magnetic dumping at 50 Hz or less and eddy current magnetic field was dominant at 50 Hz or more. (author)

Aplicación electrónica para el ahorro de energía eléctrica utilizando una energía alternativa

Directory of Open Access Journals (Sweden)

Juan Carlos Cruz-Ardila

2013-01-01

Full Text Available El artículo presenta un trabajo orientado a disminuir el consumo de energía eléctrica entregada por la red eléctrica convencional, a través del aprovechamiento de la energía solar fotovoltaica. Se propone el diseño de un sistema de transferencia electrónica que facilita el uso de la energía eléctrica DC proveniente del panel solar, suprimiendo de esta manera, la utilización del inversor de voltaje, comúnmente usado en este tipo de aplicaciones y que eleva el costo de utilización de la energía solar. Se da a conocer inicialmente una revisión del estado del arte, que permite contextualizar el problema resuelto a partir de una energía renovable como la fotovoltaica, destacándose que actualmente España es el país con mayor desarrollo en este tema. Luego, se muestra el desarrollo secuencial del sistema de alimentación y la transferencia electrónica, haciendo una descripción de las variables identificadas y explicación, con el uso de diagramas de flujo, del sistema embebido implementado. También se da una descripción de los dispositivos usados tal como el sensor de corriente, la regulación y la rectificación. Se muestra el esquemático de la transferencia implementada. Finalmente, se revelan los resultados y las pruebas operacionales realizadas al sistema para demostrar la funcionalidad de la aplicación electrónica en el ahorro de la energía eléctrica utilizando una energía alternativa.

Vibrationally resolved photoionization of the 1σg and 1σu shells of N2 molecule

International Nuclear Information System (INIS)

Semenov, S K; Cherepkov, N A; Matsumoto, M; Fujiwara, K; Ueda, K; Kukk, E; Tahara, F; Sunami, T; Yoshida, H; Tanaka, T; Nakagawa, K; Kitajima, M; Tanaka, H; De Fanis, A

2006-01-01

Theoretical and experimental study of vibrationally resolved partial photoionization cross sections and angular asymmetry parameter β for the 1σ g and 1σ u shells of N 2 molecule in the region of the σ* shape resonance is reported. The measurements were made at the synchrotron radiation facility SPring-8 in Japan. The calculations in the random phase approximation have been performed using the relaxed core Hartree-Fock wavefunctions with the fractional charge of the ion core equal to 0.7. With its help, the role of interchannel coupling between the closely spaced 1σ g and 1σ u shells was studied. The experiment demonstrates the existence of a correlational maximum in the 1σ u shell photoionization cross section induced by the σ* shape resonance in the 1σ g shell. This maximum reveals itself even more clearly in the angular asymmetry parameter β for the v' = 0 and v' = 1 vibrational states of the ion. The calculation in the random phase approximation gives a consistent interpretation of the experimental data

29 CFR 1926.957 - Construction in energized substations.

Science.gov (United States)

2010-07-01

... Distribution § 1926.957 Construction in energized substations. (a) Work near energized equipment facilities. (1... lines. When it is necessary to deenergize equipment or lines for protection of employees, the... large electrical equipment, transformers, or breakers. (f) Storage. The storage requirements of § 1926...

La pobreza energética y sus implicaciones

OpenAIRE

Mikel González-Eguino

2014-01-01

32 p. El sector energético se enfrenta en las próximas décadas a tres grandes transformaciones relacionadas con el cambio climático, la seguridad de suministro y la pobreza energética. Las dos primeras han sido analizadas ampliamente. Sin embargo, la pobreza energética ha pasado más desapercibida a pesar de tener una gran influencia en la vida de millones de personas, especialmente en los países más pobres. Actualmente, 1.300 millones de personas (el 20% de la población mundial) no tienen ...

Spin-lattice relaxation in phosphorescent triplet state molecules

International Nuclear Information System (INIS)

Verbeek, P.J.F.

1979-01-01

The present thesis contains the results of a study of spin-lattice relaxation (SLR) in the photo-excited triplet state of aromatic molecules, dissolved in a molecular host crystal. It appears that SLR in phosphorescent triplet state molecules often is related to the presence of so-called (pseudo) localized phonons in the molecular mixed crystals. These local phonons can be thought to correspond with vibrations (librations) of the guest molecule in the force field of the surrounding host molecules. Since the intermolecular forces are relatively weak, the frequencies corresponding with these vibrations are relatively low and usually are of the order of 10-30 cm -1 . (Auth.)

Rotational dependence of Fermi-type resonance interactions in molecules

Science.gov (United States)

Mikhailov, Vladimir M.; Smirnov, M. A.

1997-03-01

In Pasadena, (Milliken Lab., USA, 1930) F. Rossetti has observed in Raman spectrum of carbon-dioxide molecule the full symmetric vibration of carbon dioxide appeared as the group of four near lying lines instead of the waited single line. The true interpretation of this enigmatic effect (in that time) was given by E. Fermi -- accidental degeneration of the first excited state of the full symmetric vibration in carbon dioxide. It was the first example of the event observed later in various organic molecules. This event was named as resonance Fermi. The rotational dependence of Fermi type resonance interactions in quasirigid molecules in dominant approximation can be selected in an expansion of the effective vibration-rotation Hamiltonian Hvib- roteff by the operator H(g)(Fermi) equals H30 plus (Sigma) nH3n(g). Let us consider in detail the problem of the construction of the effective vibration-rotational Hamiltonian HVR yields Heff from the point of view of various ordering schemes (grouping) of the vibrational-rotational interactions with sequential analysis of the choice of the convenient grouping adequate to the spectroscopic problem.

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

Energy redistribution in diatomic molecules on surfaces

International Nuclear Information System (INIS)

Asscher, M.; Somorjai, G.A.

1984-04-01

Translational and internal degrees of freedom of a scattered beam of NO molecules from a Pt(111) single crystal surface were measured as a function of scattering angle and crystal temperature in the range 450 to 1250K. None of the three degrees of freedom were found to fully accommodate to the crystal temperature, the translational degree being the most accommodated and the rotational degree of freedom the least. A precursor state model is suggested to account for the incomplete accommodation of translational and vibrational degrees of freedom as a function of crystal temperature and incident beam energy. The vibrational accommodation is further discussed in terms of a competition between desorption and vibrational excitation processes, thus providing valuable information on the interaction between vibrationally excited molecules and surfaces. Energy transfer into rotational degrees of freedom is qualitatively discussed

Evaluación del potencial energético del oleaje en Madagascar

OpenAIRE

Araujo Roso, Giovanni

2017-01-01

La energía undimotriz, o energía del oleaje, es aquella que aprovecha la energía cinética de la perturbación de la superficie del mar y está considerada como una fuente de gran potencial. Las ventajas de este tipo de recurso respecto a otras energías renovables son variadas: sus eventos son predecibles con detalle, el despliegue de dispositivos tiene un impacto visual inferior a otros y es un recurso inagotable, entre otros. Por otra parte, el campo de la energía del oleaje se ...

Experimental decoherence in molecule interferometry

International Nuclear Information System (INIS)

Hackermueller, L.; Hornberger, K.; Stibor, A.; Zeilinger, A.; Arndt, M.; Kiesewetter, G.

2005-01-01

Full text: We present three mechanisms of decoherence that occur quite naturally in matter wave interferometer with large molecules. One way molecules can lose coherence is through collision with background gas particles. We observe a loss of contrast with increasing background pressure for various types of gases. We can understand this phenomenon quantitatively with a new model for collisional decoherence which corrects older models by a factor of 2 π;. The second experiment studies the thermal emission of photons related to the high internal energy of the interfering molecules. When sufficiently many or sufficiently short photons are emitted inside the interferometer, the fringe contrast is lost. We can continuously vary the temperature of the molecules and compare the loss of contrast with a model based on decoherence theory. Again we find good quantitative agreement. A third mechanism that influences our interference pattern is dephasing due to vibrations of the interference gratings. By adding additional vibrations we study this effect in more detail. (author)

Vibrationally elastic and inelastic scattering of electrons by hydrogen sulphide molecules

International Nuclear Information System (INIS)

Nishimura, Tamio; Itikawa, Yukikazu

1996-01-01

Vibrationally elastic and inelastic cross sections (differential and integral ones) are calculated for electron scattering from hydrogen sulphide (H 2 S) at the collision energies 3-30 eV. Vibrational excitation of all three fundamental modes is considered. The calculation is based on the rotationally sudden and a vibrationally close-coupling method using an ab initio electrostatic potential. The effects of electron exchange and target polarization are taken into account approximately. The resulting cross sections are compared with the experimental data available. The present differential cross sections (DCS) for the elastic scattering reproduce the experimental data well. For the inelastic scattering, the present DCS is too small at 3 eV, compared with the experimental data. This is probably due to a shape resonance, which the present calculation would not be sufficiently accurate to produce. In the higher energy region (i.e. above about 10 eV), the present vibrational cross section should be more reliable, but no experimental data are available so far. (Author)

Ponte en onda: prende la energía limpia, (Spanish) Get Current

Energy Technology Data Exchange (ETDEWEB)

None

2015-05-01

Cambiar a tecnologías de energía limpia significa que fortalecemos la economía y protegemos al medio ambiente. Este libreto de actividades educativas para todas las edades promueve el uso consciente de la energía, con datos de distintas formas de energía aplicables y una variedad de rompecabezas y crucigramas en temas energéticos.

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

La energía que requiere nuestro territorio

OpenAIRE

Pacheco, Máximo

2015-01-01

En esta columna de opinión, el Ministro de Energía nos invita a enfrentarnos a un problema crucial para un país como Chile: sin energía a precios razonables, esa desigualdad social que tanto criticamos terminará por expandirse. Pero a la vez el Ministro nos invita a cambiar el foco, y así «transformar la energía en un ecualizador de la igualdad», con un Estado más activo en la solución de esta crucial problemática. In this op-ed piece, the Minister of Energy invites us to face a crucial pr...

Highly vibrationally excited O2 molecules in low-pressure inductively-coupled plasmas detected by high sensitivity ultra-broad-band optical absorption spectroscopy

Science.gov (United States)

Foucher, Mickaël; Marinov, Daniil; Carbone, Emile; Chabert, Pascal; Booth, Jean-Paul

2015-08-01

Inductively-coupled plasmas in pure O2 (at pressures of 5-80 mTorr and radiofrequency power up to 500 W) were studied by optical absorption spectroscopy over the spectral range 200-450 nm, showing the presence of highly vibrationally excited O2 molecules (up to vʺ = 18) by Schumann-Runge band absorption. Analysis of the relative band intensities indicates a vibrational temperature up to 10,000 K, but these hot molecules only represent a fraction of the total O2 density. By analysing the (11-0) band at higher spectral resolution the O2 rotational temperature was also determined, and was found to increase with both pressure and power, reaching 900 K at 80 mTorr 500 W. These measurements were achieved using a new high-sensitivity ultra-broad-band absorption spectroscopy setup, based on a laser-plasma light source, achromatic optics and an aberration-corrected spectrograph. This setup allows the measurement of weak broadband absorbances due to a baseline variability lower than 2   ×   10-5 across a spectral range of 250 nm.

Isotope separation by photodissociation of Van der Wall's molecules

International Nuclear Information System (INIS)

Lee, Y.T.

1977-01-01

A method of separating isotopes based on the dissociation of a Van der Waal's complex is described. A beam of molecules of a Van der Waal's complex containing, as one partner of the complex, a molecular species in which an element is present in a plurality of isotopes is subjected to radiation from a source tuned to a frequency which will selectively excite vibrational motion by a vibrational transition or through electronic transition of those complexed molecules of the molecular species which contain a desired isotope. Since the Van der Waal's binding energy is much smaller than the excitational energy of vibrational motion, the thus excited Van der Waal's complex dissociate into molecular components enriched in the desired isotope. The recoil velocity associated with vibrational to translational and rotational relaxation will send the separated molecules away from the beam whereupon the product enriched in the desired isotope can be separated from the constituents of the beam

La energía humana el esfuerzo físico

Directory of Open Access Journals (Sweden)

Luis Suárez Flórez

1991-01-01

Full Text Available Se llama la atención sobre la energía humana, su importancia como elemento de productividad y como principio ó quizás como fin de la actividad deportiva. Se estudia el máximo esfuerzo físico, así como también algunos conceptos acerca de la energía aeróbica y la energía anaeróbica.

La energía minihidráulica en los planes de fomento de las energías renovables en España

OpenAIRE

Espejo Marín, Cayetano; García Marín, Ramón; Aparicio Guerrero, Ana Eulalia

2016-01-01

La energía minihidráulica incluye las centrales con una potencia instalada de hasta 10 megavatios. Esta tecnología de producción energética se ha incluido en los Planes de Fomento de las Energías Renovables promovidos por los Gobiernos de España desde finales de los años noventa a la actualidad. En esta aportación se analizan los objetivos de potencia a instalar en cada Comunidad Autónoma durante el periodo de vigencia de cada Plan, las barreras con las que se encuentra el sector para el desa...

Efficient quantum-classical method for computing thermal rate constant of recombination: application to ozone formation.

Science.gov (United States)

Ivanov, Mikhail V; Babikov, Dmitri

2012-05-14

Efficient method is proposed for computing thermal rate constant of recombination reaction that proceeds according to the energy transfer mechanism, when an energized molecule is formed from reactants first, and is stabilized later by collision with quencher. The mixed quantum-classical theory for the collisional energy transfer and the ro-vibrational energy flow [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)] is employed to treat the dynamics of molecule + quencher collision. Efficiency is achieved by sampling simultaneously (i) the thermal collision energy, (ii) the impact parameter, and (iii) the incident direction of quencher, as well as (iv) the rotational state of energized molecule. This approach is applied to calculate third-order rate constant of the recombination reaction that forms the (16)O(18)O(16)O isotopomer of ozone. Comparison of the predicted rate vs. experimental result is presented.

La educación energética una prioridad para el milenio

Directory of Open Access Journals (Sweden)

Johnn Edgar Castro

2015-01-01

Full Text Available Este articulo plantea la necesidad  de reflexionar y trabajar en el desarrollo de propuestas sobre educación energética, desde cuatro enfoques fundamentalmente: la primera de ellas  es la inevitable dependencia de las sociedades humanas de las fuentes de energía; el ahorro energético; el agotamiento de las fuentes de energía y por ultimo las consecuencias sobre el medioambiente

Catalytic synthesis of ammonia using vibrationally excited nitrogen

DEFF Research Database (Denmark)

Henriksen, Niels Engholm; Billing, Gert D.; Hansen, Flemming Yssing

1992-01-01

In a previous study we have considered the catalytic synthesis of ammonia in the presence of vibrationally excited nitrogen. The distribution over vibrational states was assumed to be maintained during the reaction, and it was shown that the yield of ammonia increased considerably compared...... to that from conventional synthesis. In the present study the nitrogen molecules are only excited at the inlet of a plug flow reactor, and the importance of vibrational relaxation is investigated. We show that vibrational excitation can give an enhanced yield of ammonia also in the situation where vibrational...

Tensor-decomposed vibrational coupled-cluster theory: Enabling large-scale, highly accurate vibrational-structure calculations

Science.gov (United States)

Madsen, Niels Kristian; Godtliebsen, Ian H.; Losilla, Sergio A.; Christiansen, Ove

2018-01-01

A new implementation of vibrational coupled-cluster (VCC) theory is presented, where all amplitude tensors are represented in the canonical polyadic (CP) format. The CP-VCC algorithm solves the non-linear VCC equations without ever constructing the amplitudes or error vectors in full dimension but still formally includes the full parameter space of the VCC[n] model in question resulting in the same vibrational energies as the conventional method. In a previous publication, we have described the non-linear-equation solver for CP-VCC calculations. In this work, we discuss the general algorithm for evaluating VCC error vectors in CP format including the rank-reduction methods used during the summation of the many terms in the VCC amplitude equations. Benchmark calculations for studying the computational scaling and memory usage of the CP-VCC algorithm are performed on a set of molecules including thiadiazole and an array of polycyclic aromatic hydrocarbons. The results show that the reduced scaling and memory requirements of the CP-VCC algorithm allows for performing high-order VCC calculations on systems with up to 66 vibrational modes (anthracene), which indeed are not possible using the conventional VCC method. This paves the way for obtaining highly accurate vibrational spectra and properties of larger molecules.

Microencapsulation of a hydrophilic model molecule through vibration nozzle and emulsion phase inversion technologies.

Science.gov (United States)

Dorati, Rossella; Genta, Ida; Modena, Tiziana; Conti, Bice

2013-01-01

The goal of the present work was to evaluate and discuss vibration nozzle microencapsulation (VNM) technology combined to lyophilization, for the microencapsulation of a hydrophilic model molecule into a hydrophilic polymer. Fluorescein-loaded alginate microparticles prepared by VNM and emulsion phase inversion microencapsulation (EPIM) were lyophilized. Morphology, particle size distribution, lyophilized microspheres stability upon rehydration, drug loading and in vitro release were evaluated. Well-formed microspheres were obtained by the VNM technique, with higher yields of production (93.3-100%) and smaller particle size (d50138.10-158.00) than the EPIM microspheres. Rehydration upon lyophilization occurred in 30 min maintaining microsphere physical integrity. Fluorescein release was always faster from the microspheres obtained by VNM (364 h) than from those obtained by EPIM (504 h). The results suggest that VNM is a simple, easy to be scaled-up process suitable for the microencapsulation hydrophilic drugs.

30 CFR 77.704-2 - Repairs to energized high-voltage lines.

Science.gov (United States)

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Repairs to energized high-voltage lines. 77.704... UNDERGROUND COAL MINES Grounding § 77.704-2 Repairs to energized high-voltage lines. An energized high-voltage... repairs will be performed on power circuits with a phase-to-phase nominal voltage no greater than 15,000...

Ahorre Energía: Consejos para ahorro dinero y energía en su hogar (Spanish Brochure), Energy Saver Guide

Energy Technology Data Exchange (ETDEWEB)

None

2017-11-01

La versión en castellano de la guía del Departamento de Energía de los Estados Unidos que ayuda a consumidores a ahorrar energía y dinero en su hogar y en las carreteras. The Spanish-language version of U.S. Department of Energy's Energy Saver consumer guide to saving energy and money at home and on the road.

The First Quantum Theory of Molecules

Indian Academy of Sciences (India)

IAS Admin

rotational energies of diatomic molecules. That theory was ... resent the intensity of light emitted by a black body as a function of ... by the vibrational motion of its parts”. Bjerrum was .... −1/4; despite the fact that no molecule is a rigid rotor,.

Energía Minihidráulica

OpenAIRE

Mancebo Piqueras, José Antonio; Adrada Guerra, Teodoro; Martinez, Carmen

2013-01-01

La energía basada en turbinas hidráulicas de reducida potencia es, a menudo, un ejemplo- modelo dentro del campo de las energías renovables desde su aparición a finales del S. XIX, aunque los ingenios precursores surgen mucho antes. Entre los testimonios más antiguos destacan la saqia o rueda persa y la rueda hidráulica romana que había sido previamente implementada en Extremo Oriente, y que después llega a Europa a través de Egipto. Más tarde, durante la Edad Media y el Renacimiento, se gene...

Som Energia: sostenibilitat energètica i cooperativisme

OpenAIRE

Duran i Grant, Alexandre; Huijink, Gijsbert; Roselló, Marc

2013-01-01

La cooperativa Som Energia és una organització innovadora en el sector energètic a casa nostra. Proposa una forma de fer diferent de la de les empreses tradicionals del sector: ven energia renovable certificada, no té ànim de lucre i busca el bé comú. La proposta treballa per la sostenibilitat energètica.

Double ionization of molecule H2 in intense ultrashort laser fields

International Nuclear Information System (INIS)

Le, Thu-Thuy; Nguyen, Ngoc-Ty

2015-01-01

By solving numerically the time-dependent Schrödinger equation (TDSE), we have calculated the double ionization probability when a vibrating hydrogen molecule interacts with intense ultrashort laser pulses. The results show that in the case of vibrating nuclei the double ionization probability is higher than that of the fixed nuclei. Additionally, the double ionization probability is larger if the molecule is vibrating in a higher level. This is due to the decreasing of ionization potential when the inter-nuclei separation increases. (paper)

Sistema de Aprovechamiento de la Energía de las Olas del Mar

OpenAIRE

Pi Amorós, Gabriel

2010-01-01

Este documento describe un sistema de aprovechamiento de la energía transportada por el oleaje o energía undimotriz. El sistema no transformará la energía únicamente en electricidad si no que aprovecha dicha electricidad para producir hidrógeno mediante el proceso de la electrólisis del agua de mar. Es decir, el sistema propuesto es un sistema de generación de hidrógeno de origen renovable a partir de una fuente de energía renovable, la energía undimotriz. Las característica...

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....

Vibrational polarizabilities of hydrogen-bonded water

International Nuclear Information System (INIS)

Torii, Hajime

2013-01-01

Highlights: ► Vibrational polarizabilities of hydrogen-bonded water are analyzed theoretically. ► Total vibrational polarizability is (at least) comparable to the electronic one. ► Molecular translations contribute to the vibrational polarizability below 300 cm −1 . ► Intermolecular charge fluxes along H bonds are induced by molecular translations. ► The results are discussed in relation to the observed dielectric properties. - Abstract: The vibrational polarizabilities and the related molecular properties of hydrogen-bonded water are analyzed theoretically, taking the case of (water) 30 clusters as an example case. It is shown that some off-diagonal dipole derivatives are large for the translations of incompletely hydrogen-bonded molecules, and this is reasonably explained by the scheme of intermolecular charge fluxes induced along hydrogen bonds. In total, because of these intermolecular charge fluxes, molecular translations give rise to the vibrational polarizability of 2.8–3.3 a 0 3 per molecule, which is as large as about 40% of the electronic polarizability, mainly in the frequency region below 300 cm −1 . Adding the contributions of the molecular rotations (librations) and the translation–rotation cross term, the total polarizability (electronic + vibrational) at ∼100 cm −1 is slightly larger than the double of that at >4000 cm −1 . The relation of these results to some observed time- and frequency-dependent dielectric properties of liquid water is briefly discussed

Electron molecule cross sections relevant to negative ion sources and divertor plasmas

International Nuclear Information System (INIS)

Celiberto, R.; Capitelli, M.; Lamanna, U.T.; Janev, R.K.

1996-01-01

Electron-molecule cross sections for electronic transitions in H 2 and D 2 molecules vibrationally excited are presented, and a scaling law for the vibrational cross sections is discussed for the X 1 summation + g →B 1 summation + u electronic transition. copyright 1996 American Institute of Physics

Electron attachment to the SF{sub 6} molecule

Energy Technology Data Exchange (ETDEWEB)

Smirnov, B. M., E-mail: bmsmirnov@gmail.com; Kosarim, A. V. [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

2015-09-15

Various models for transition between electron and nuclear subsystems are compared in the case of electron attachment to the SF{sub 6} molecule. Experimental data, including the cross section of electron attachment to this molecule as a function of the electron energy and vibrational temperature, the rate constants of this process in swarm experiments, and the rates of the chemionization process involving Rydberg atoms and the SF{sub 6} molecule, are collected and treated. Based on the data and on the resonant character of electron capture into an autodetachment ion state in accordance with the Breit–Wigner formula, we find that intersection of the molecule and negative ion electron terms proceeds above the potential well bottom of the molecule with the barrier height 0.05–0.1 eV, and the transition between these electron terms has both the tunnel and abovebarrier character. The limit of small electron energies e for the electron attachment cross section at room vibrational temperature takes place at ε ≪ 2 meV, while in the range 2 meV ≪ ε ≪ 80 meV, the cross section is inversely proportional to ε. In considering the attachment process as a result of the interaction between the electron and vibrational degrees of freedom, we find the coupling factor f between them to be f = aT at low vibrational temperatures T with a ≈ 3 × 10{sup −4} K{sup −1}. The coupling factor is independent of the temperature at T > 400 K.

Medidas de mejora de la eficiencia energética de edificios residenciales

OpenAIRE

Hernández Sánchez, Juan Manuel

2012-01-01

El parque de edificios residenciales existente tiene un potencial muy grande para mejorar la eficiencia energética a corto y medio plazo, debido al gran número de viviendas existentes y a su larga vida residual. Los factores que influyen directamente en el consumo energético y en las emisiones asociadas a los edificios residenciales son: la envolvente térmica, la eficiencia energética de los equipos, las fuentes energéticas utilizadas y el comportamiento de los usuarios. Las barreras qu...

El hidrógeno y la energía

OpenAIRE

Aurelio Mendoza Medellín

2006-01-01

El hidrógeno es el elemento más simple, pero es fundamental para la vida. En el futuro sustituirá a los combustibles fósiles como fuente de energía para las máquinas hechas por el hombre. Hoy en día su uso es muy caro, pero ya existen motores que trabajan quemando este gas. En el sol la fusión de hidrógeno libera cantidades inconmensurables de energía, que en parte es captada por los cloroplastos, que la transforman en la energía química contenida en los carbohidratos resultantes de la fotosí...

El hidrógeno y la energía

OpenAIRE

Aurelio Mendoza Medellín

2006-01-01

El hidrógeno es el elemento más simple, pero es fundamental para la vida. En el futuro sustituirá a los combustibles fósiles como fuente de energía para las máquinas hechas por el hombre. Hoy en día su uso es muy caro, pero ya existen motores que trabajan quemando este gas. En el sol la fusión de hidrógeno libera cantidades inconmensurables de energía, que en parte es captada por los cloroplastos, que la transforman en la energía química contenida en los carbohidratos resultantes ...

Final Technical Report, reEnergize Program

Energy Technology Data Exchange (ETDEWEB)

Wamstad-Evans, Kristi [City of Omaha; Williams, Eric [City of Omaha; Kubicek, Jason [City of Omaha

2013-12-27

The reEnergize Program helped to build a market for residential and commercial energy evaluations and upgrades. The program provided incentives to encourage participants to save energy, save money, and make their homes and businesses more safe, healthy, and comfortable. As part of the Better Buildings Neighborhood Program (BBNP), the successful investment of this $10 million grant toward market development was the first grant funding collaboration between the cities of Omaha and Lincoln. Through more than three years of work, thousands of participants, contractors, and community members worked together to make the reEnergize Program a demonstration of how to “Build Energy Smart Communities.”

Long-Lived Feshbach Molecules in a Three-Dimensional Optical Lattice

International Nuclear Information System (INIS)

Thalhammer, G.; Winkler, K.; Lang, F.; Schmid, S.; Denschlag, J. Hecker; Grimm, R.

2006-01-01

We have created and trapped a pure sample of 87 Rb 2 Feshbach molecules in a three-dimensional optical lattice. Compared to previous experiments without a lattice, we find dramatic improvements such as long lifetimes of up to 700 ms and a near unit efficiency for converting tightly confined atom pairs into molecules. The lattice shields the trapped molecules from collisions and, thus, overcomes the problem of inelastic decay by vibrational quenching. Furthermore, we have developed an advanced purification scheme that removes residual atoms, resulting in a lattice in which individual sites are either empty or filled with a single molecule in the vibrational ground state of the lattice

Stabilizing photoassociated Cs2 molecules by optimal control

International Nuclear Information System (INIS)

Zhang Wei; Xie Ting; Huang Yin; Wang Gao-Ren; Cong Shu-Lin

2013-01-01

We demonstrate theoretically that photoassociated molecules can be stabilized to deeply bound states. This process is achieved by transferring the population from the outer well to the inner well using the optimal control theory, the Cs 2 molecule is taken as an example. Numerical calculations show that weakly bound molecules formed in the outer well by a pump pulse can be compressed to the inner well via a vibrational level of the ground electronic state as an intermediary by an additionally optimized laser pulse. The positively chirped pulse can enhance the population of the target state. With a transform-limited dump pulse, nearly all the photoassociated molecules in the inner well of the excited electronic state can be transferred to the deeply vibrational level of the ground electronic state. (atomic and molecular physics)

Stabilizing photoassociated Cs2 molecules by optimal control

Science.gov (United States)

Zhang, Wei; Xie, Ting; Huang, Yin; Wang, Gao-Ren; Cong, Shu-Lin

2013-01-01

We demonstrate theoretically that photoassociated molecules can be stabilized to deeply bound states. This process is achieved by transferring the population from the outer well to the inner well using the optimal control theory, the Cs2 molecule is taken as an example. Numerical calculations show that weakly bound molecules formed in the outer well by a pump pulse can be compressed to the inner well via a vibrational level of the ground electronic state as an intermediary by an additionally optimized laser pulse. The positively chirped pulse can enhance the population of the target state. With a transform-limited dump pulse, nearly all the photoassociated molecules in the inner well of the excited electronic state can be transferred to the deeply vibrational level of the ground electronic state.

Testable, fault-tolerant power interface circuit for normally de-energized loads

International Nuclear Information System (INIS)

Hager, R.E.

1987-01-01

A power interface circuit is described for supplying power from a power line to a normally de-energized process control apparatus in a pressurized light water nuclear power system in dependence upon three input signals, comprising: voter means for supplying power to the normally de-energized load when at least two of the three input signals indicate that the normally de-energized load should be activated; a normally closed switch, operatively connected to the power line and the voter means, for supplying power to the voter means during ordinary operation; a first resistor operatively connected to the power line; a current detector operatively connected to the first resistor and the voter means; a second resistor operatively connected to the current detector and ground; and current sensor means, operatively connected between the voter means and the normally de-energized load, for detecting the power supplied to the normally de-energized load by the voter means

30 CFR 75.705-2 - Repairs to energized surface high-voltage lines.

Science.gov (United States)

2010-07-01

... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Repairs to energized surface high-voltage lines... Repairs to energized surface high-voltage lines. An energized high-voltage surface line may be repaired... on power circuits with a phase-to-phase nominal voltage no greater than 15,000 volts; (3) Such...

Eckart frame vibration-rotation Hamiltonians: Contravariant metric tensor

International Nuclear Information System (INIS)

Pesonen, Janne

2014-01-01

Eckart frame is a unique embedding in the theory of molecular vibrations and rotations. It is defined by the condition that the Coriolis coupling of the reference structure of the molecule is zero for every choice of the shape coordinates. It is far from trivial to set up Eckart kinetic energy operators (KEOs), when the shape of the molecule is described by curvilinear coordinates. In order to obtain the KEO, one needs to set up the corresponding contravariant metric tensor. Here, I derive explicitly the Eckart frame rotational measuring vectors. Their inner products with themselves give the rotational elements, and their inner products with the vibrational measuring vectors (which, in the absence of constraints, are the mass-weighted gradients of the shape coordinates) give the Coriolis elements of the contravariant metric tensor. The vibrational elements are given as the inner products of the vibrational measuring vectors with themselves, and these elements do not depend on the choice of the body-frame. The present approach has the advantage that it does not depend on any particular choice of the shape coordinates, but it can be used in conjunction with all shape coordinates. Furthermore, it does not involve evaluation of covariant metric tensors, chain rules of derivation, or numerical differentiation, and it can be easily modified if there are constraints on the shape of the molecule. Both the planar and non-planar reference structures are accounted for. The present method is particular suitable for numerical work. Its computational implementation is outlined in an example, where I discuss how to evaluate vibration-rotation energies and eigenfunctions of a general N-atomic molecule, the shape of which is described by a set of local polyspherical coordinates

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.

Situación actual del sector energético en España

Directory of Open Access Journals (Sweden)

Carlos J. Pardo Abad

2001-01-01

Full Text Available La energía es un sector clave de la economía española y está presente en todos los procesos productivos. El artículo analiza al sector en los últimos años con datos procedentes de varios organismos públicos, referidos tanto al balance energético general como a los sectores energéticos, las energías renovables, la política energética y las relaciones entre energía y medio ambiente. Características básicas del sector en nuestro país son el incremento del consumo de energía, la progresiva liberalización y las grandes inversiones en energías renovables, sobre todo la eólica. Energy is a key sector of the Spanish economy and it is in all productivo processes.This article analyses the sector in the last fewyears with data from some public agencies, referred to the power balance as well as to nuclear power, coal, oil, natural gas, renewable energies, power policy and the relationship between energy and environment. The main eatures of energy in Spain are the increase of consumption, the growing liberation and the big investments in renewable energies, above all the eolic one.

Producción, Reservas y Sostenibilidad de la Energía en Venezuela

Directory of Open Access Journals (Sweden)

Juan Carlos Rojas-Zerpa

2015-06-01

Full Text Available El propósito del presente trabajo está relacionado con la evaluación de los recursos energéticos de Venezuela y su posicionamiento estratégico mundial, referido principalmente a la producción y consumo de energía primaria y reservas. Así mismo se han evaluado los recursos energéticos renovables con la finalidad de identificar oportunidades para el desarrollo de la energía sostenible. Los resultados indican que Venezuela posee recursos fósiles para más de 130 años de explotación, lo cual lo convierte en una potencia energética relevante en el contexto mundial. La potencialidad aprovechable de las energías renovables duplicó la producción de recursos fósiles en 2011. En la actualidad, el aprovechamiento de estas fuentes es inferior al 2 % del total disponible, lo que deja abierto un amplio rango de posibilidades para la diversificación de la matriz energética nacional mediante tecnologías limpias o sostenibles

Electron affinities of atoms, molecules, and radicals

International Nuclear Information System (INIS)

Christodoulides, A.A.; McCorkle, D.L.; Christophorou, L.G.

1982-01-01

We review briefly but comprehensively the theoretical, semiempirical and experimental methods employed to determine electron affinities (EAs) of atoms, molecules and radicals, and summarize the EA data obtained by these methods. The detailed processes underlying the principles of the experimental methods are discussed very briefly. It is, nonetheless, instructive to recapitulate the definition of EA and those of the related quantities, namely, the vertical detachment energy, VDE, and the vertical attachment energy, VAE. The EA of an atom is defined as the difference in total energy between the ground state of the neutral atom (plus the electron at rest at infinity) and its negative ion. The EA of a molecule is defined as the difference in energy between the neutral molecule plus an electron at rest at infinity and the molecular negative ion when both, the neutral molecules and the negative ion, are in their ground electronic, vibrational and rotational states. The VDE is defined as the minimum energy required to eject the electron from the negative ion (in its ground electronic and nuclear state) without changing the internuclear separation; since the vertical transition may leave the neutral molecule in an excited vibrational/rotational state, the VDE, although the same as the EA for atoms is, in general, different (larger than), from the EA for molecules. Similarly, the VAE is defined as the difference in energy between the neutral molecule in its ground electronic, vibrational and rotational states plus an electron at rest at infinity and the molecular negative ion formed by addition of an electron to the neutral molecule without allowing a change in the intermolecular separation of the constituent nuclei; it is a quantity appropriate to those cases where the lowest negative ion state lies above the ground states of the neutral species and is less or equal to EA

Cálculo del balance de energía para higuerilla (Ricinus communis L. desde las etapas de producción en campo hasta el valor energético de cada componente de la planta

Directory of Open Access Journals (Sweden)

Hipólito Ortíz-Laurel

2017-01-01

Full Text Available Introducción : Pruebas de balance de energía permiten redirigir los insumos desde las etapas de producción de un cultivo, e igualmente, precesar la cantidad de energía utilizada para cada proceso y así, verificar la eficiencia al transformar la energía contenida en el cultivo cuando debe cumplir con una función deseada. Método : la planta de higuerilla (Ricinus communis L. con propósitos de cultivo energético fue sembrada en campo y sometida a procesos de mantenimiento de l cultivo y en la cosecha, la planta completa fue colectada para análisis energético, donde cada una de sus partes inclu i das las semillas fueron evaluadas en función de su contenido de energía. Así, para determinar el balance de energía; los valores de la energía biológica de la planta fueron comparados con la energía aplicada en cada uno de los procesos técnicos y físicos para la producción del cult i vo y en su procesamiento . Resultados : La energía aplicada para producir el cultivo r esulta un 28% superior a la energía a obtener de la planta. Asimismo, la biomasa de la planta completa de higuerilla, sin contar las semillas genera el doble de energía comparado con el aceite de las semillas, por lo que, conviene utilizar toda la planta e n términos de energía . Conclusión : Es recomendable utilizar el aceite de las seillas como biomaterial, ya que el b a lance es positivo en un 15%.

Panorama energético mundial y argentino

OpenAIRE

Guadagni, Alieto

2007-01-01

Estamos transitando aceleradamente de una etapa caracterizada por energía abundante, barata y exportada a otra etapa signada por la escasez, el alto costo y las importaciones. Esta es la triple tenaza energética que enfrenta la Argentina. Los actuales precios del petróleo están impulsando la producción de biocombustibles (biodiesel y etanol) en Brasil, la Unión Europea y los Estados Unidos, pero también muchos otros países como el nuestro. Se estima que su participación en el consumo mundi...

El hidrógeno y la energía

Directory of Open Access Journals (Sweden)

Aurelio Mendoza Medellín

2006-01-01

Full Text Available El hidrógeno es el elemento más simple, pero es fundamental para la vida. En el futuro sustituirá a los combustibles fósiles como fuente de energía para las máquinas hechas por el hombre. Hoy en día su uso es muy caro, pero ya existen motores que trabajan quemando este gas. En el sol la fusión de hidrógeno libera cantidades inconmensurables de energía, que en parte es captada por los cloroplastos, que la transforman en la energía química contenida en los carbohidratos resultantes de la fotosíntesis. Esto implica la transferencia del hidrógeno del agua al dióxido de carbono. Los animales liberan la energía de los combustibles biológicos revirtiendo dicha reacción a través del metabolismo oxidativo, la cadena respiratoria y la fosforilación oxidativa. El hidrógeno es vital para producir ATP y por lo tanto para la vida.

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

Study on infrared multiphoton excitation of the linear triatomic molecule by the Lie-algebra approach

International Nuclear Information System (INIS)

Feng, H.; Zheng, Y.; Ding, S.

2007-01-01

Infrared multiphoton vibrational excitation of the linear triatomic molecule has been studied using the quadratic anharmonic Lie-algebra model, unitary transformations, and Magnus approximation. An explicit Lie-algebra expression for the vibrational transition probability is obtained by using a Lie-algebra approach. This explicit Lie-algebra expressions for time-evolution operator and vibrational transition probabilities make the computation clearer and easier. The infrared multiphoton vibrational excitation of the DCN linear tri-atomic molecule is discussed as an example

Control Operator for the Two-Dimensional Energized Wave Equation

Directory of Open Access Journals (Sweden)

Sunday Augustus REJU

2006-07-01

Full Text Available This paper studies the analytical model for the construction of the two-dimensional Energized wave equation. The control operator is given in term of space and time t independent variables. The integral quadratic objective cost functional is subject to the constraint of two-dimensional Energized diffusion, Heat and a source. The operator that shall be obtained extends the Conjugate Gradient method (ECGM as developed by Hestenes et al (1952, [1]. The new operator enables the computation of the penalty cost, optimal controls and state trajectories of the two-dimensional energized wave equation when apply to the Conjugate Gradient methods in (Waziri & Reju, LEJPT & LJS, Issues 9, 2006, [2-4] to appear in this series.

La Demanda Residencial por Energía Eléctrica en Chile

OpenAIRE

Claudio A Agostini; Cecilia Plottier; Eduardo Saavedra

2011-01-01

En un contexto de demanda creciente y oferta estocástica de energía en Chile se hace necesario conocer a cabalidad los determinantes de la demanda por energía eléctrica de los hogares - en particular su elasticidad precio - para así utilizar mecanismos de flexibilización de precios con miras a reducir posibles déficits de energía. Este trabajo estima la demanda de energía eléctrica residencial usando información de la Encuesta de Caracterización Socioeconómica Nacional (CASEN) 2006, siendo in...

Filming the Birth of Molecules and Accompanying Solvent Rearrangement

DEFF Research Database (Denmark)

Lee, Jae Hyuk; Wulff, Michael; Bratos, Savo

2013-01-01

Molecules are often born with high energy and large-amplitude vibrations. In solution, a newly formed molecule cools down by transferring energy to the surrounding solvent molecules. The progression of the molecular and solute−solvent cage structure during this fundamental process has been elusiv...

Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy

International Nuclear Information System (INIS)

Fischer, B M; Walther, M; Jepsen, P Uhd

2002-01-01

The far-infrared dielectric function of a wide range of organic molecules is dominated by vibrations involving a substantial fraction of the atoms forming the molecule and motion associated with intermolecular hydrogen bond vibrations. Due to their collective nature such modes are highly sensitive to the intra- and intermolecular structure and thus provide a unique fingerprint of the conformational state of the molecule and effects of its environment. We demonstrate the use of terahertz time-domain spectroscopy (THz-TDS) for recording the far-infrared (0.5-4.0 THz) dielectric function of the four nucleobases and corresponding nucleosides forming the building blocks of deoxyribose nucleic acid (DNA). We observe numerous distinct spectral features with large differences between the molecules in both frequency-dependent absorption coefficient and index of refraction. Assisted by results from density-functional calculations we interpret the origin of the observed resonances as vibrations of hydrogen bonds between the molecules

Ahorre Energía: Consejos sobre el ahorro de dinero y energía en el hogar (Spanish Brochure), Energy Savers Guide

Energy Technology Data Exchange (ETDEWEB)

None

2014-09-01

La versión en castellano de la guía del Departamento de Energía de los Estados Unidos que ayuda a consumidores a ahorrar energía y dinero en el hogar y en las carreteras. The Spanish-language version of U.S. Department of Energy's consumer guide to saving energy and money at home and on the road.

Spectroscopic and dynamical studies of highly energized small polyatomic molecules

Energy Technology Data Exchange (ETDEWEB)

Field, R.W.; Silbey, R.J. [Massachusetts Institute of Technology, Cambridge (United States)

1993-12-01

The authors have initiated a program to perform spectroscopic and dynamic studies of small molecules. Large amplitude motions in excited acetylene were discussed along with plans to record the dispersed fluorescence (DF) and the stimulated emission pumping (SEP) spectra. SEP spectra were reported for the formyl radical. A Fourier transform spectrometer was discussed with respect to its ability to probe the structure of radicals. This instrument is capable of performing studies using various techniques such as magnetic rotation spectroscopy and sub-Doppler sideband-OODR Zeman (SOODRZ) spectroscopy.

Energization of Long HVAC Cables in Parallel - Analysis and Estimation Formulas

DEFF Research Database (Denmark)

Silva, Filipe Faria Da; Bak, Claus Leth

2012-01-01

The installation of long HVAC cables has recently become more common and it tends to increase during the next years. Consequently, the energization of long HVAC cables in parallel is also a more common condition. The energization of HVAC cables in parallel resembles the en-ergization of capacitor...... has several simplifications and does not always provide accurate results. This paper proposes a new formula that can be used for the estimation of these two quantities for two HVAC cables in parallel....

Vibrational quasi-continuum in unimolecular multiphoton dissociation

Energy Technology Data Exchange (ETDEWEB)

Garcia Fernandez, P.; Gonzalez-Diaz, P.F.

1987-04-01

The vibrational quasi-continuum of the boron trifluoride molecule has been qualitatively studied and the formalism extended to treat N-normal-mode molecules. The anharmonic potential curves for the BF/sub 3/ normal modes have been calculated, and the computed anharmonicity constants have been tested against the fundamental frequencies. The potential curve of the wagging mode has been simulated by an internal rotation of one of the fluoride atoms. The vibrational-energy levels and wave functions have been calculated applying second-order perturbation theory. The quasi-continuum energy levels of BF/sub 3/ have been obtained by means of a method based in forming adequate linear combinations of wave functions belonging to the N-1 modes resulting from removing the i.r.-active mode;the associated energies have been minimized using a constrained minimization procedure. It has been found that the energy pattern of the N-1 vibrational modes possesses an energy density high enough for constituting a vibrational heat bath and, finally, it has been verified that the ''fictitious'' pattern of the active mode is included in the pattern of the N-1 modes.

Dissociation Energies of Diatomic Molecules

International Nuclear Information System (INIS)

Qun-Chao, Fan; Wei-Guo, Sun

2008-01-01

Molecular dissociation energies of 10 electronic states of alkali molecules of KH, 7 LiD, 7 LiH, 6 LiH, NaK, NaLi and NaRb are studied using the highest three accurate vibrational energies of each electronic state, and an improved parameter-free analytical formula which is obtained starting from the LeRoy–Bernstein vibrational energy expression near the dissociation limit. The results show that as long as the highest three vibrational energies are accurate, the current analytical formula will give accurate theoretical dissociation energies D e theory , which are in excellent agreement with the experimental dissociation energies D e expt . (atomic and molecular physics)

Resummation of divergent perturbation series: Application to the vibrational states of H2CO molecule.

Science.gov (United States)

Duchko, A N; Bykov, A D

2015-10-21

Large-order Rayleigh-Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H2CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm(-1)), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.

Estudio de viabilidad de un sistema de generación de energía eléctrica basado en energías renovables para países en vías de desarrollo

OpenAIRE

Villanueva Fernández, Gemma

2010-01-01

En este proyecto, primero se realiza una pequeña introducción para que el lector adquiera unos conocimientos mínimos sobre las energías renovables. Posteriormente, se describe los conceptos básicos de la energía solar fotovoltaica y los materiales usados en la misma. La energía solar fotovoltaica, es una transformación de la energía luminosa en energía eléctrica. El material más utilizado en la fabricación de los paneles solares es el silicio. De igual forma, se describe conceptos básicos de ...

Obtención de energía a partir de las corrientes marinas

OpenAIRE

Echeverría Cabodevilla, Álvaro

2017-01-01

El objetivo del proyecto es evaluar la viabilidad de una granja de energía hidrocinética en los territorios marinos españoles. Como se puede observar en el desarrollo del estudio, el resultado es negativo. En España no existe una gran zona que pueda ser utilizada para crear una granja de energía hidrocinética. La energía hidrocinética es aquella que utiliza la energía cinética del agua marina para obtener electricidad, principalmente los movimientos de agua de las corrientes ma...

Structure, vibrations, and hydrogen bond parameters of dibenzotetraaza[14]annulene

Science.gov (United States)

Gawinkowski, S.; Eilmes, J.; Waluk, J.

2010-07-01

Geometry and vibrational structure of dibenzo[ b, i][1,4,8,11]tetraaza[14]annulene (TAA) have been studied using infrared and Raman spectroscopy combined with quantum-chemical calculations. The assignments were proposed for 106 out of the total of 108 TAA vibrations, based on comparison of the theoretical predictions with the experimental data obtained for the parent molecule and its isotopomer in which the NH protons were replaced by deuterons. Reassignments were suggesteded for the NH stretching and out-of-plane vibrations. The values of the parameters of the intramolecular NH⋯N hydrogen bonds were analysed in comparison with the corresponding data for porphyrin and porphycene, molecules with the same structural motif, a cavity composed of four nitrogen atoms and two inner protons. Both experiment and calculations suggest that the molecule of TAA is not planar and is present in a trans tautomeric form, with the protons located on the opposite nitrogen atoms.

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.

Energizing Subject Guide Service with Web 2.0

Directory of Open Access Journals (Sweden)

Sheau-Hwang Chang

2014-06-01

Full Text Available This article will use LibGuides as an example to illustrate how a Web 2.0 platform can energize the subject guide service and give librarians an edge in expanding their roles. Topics to be discussed will include a brief introduction to LibGuides and its capabilities to energize subject guide creation, how it has been used by academic libraries, how it is used in Maxwell Library in expanding librarian's role, and finally its implications on librarianship.

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

Estudio del balance energético en velocistas de alto rendimiento

OpenAIRE

Lorente Gutiérrez, Jesús

2015-01-01

El objetivo de este estudio fue evaluar el balance energético en tres atletas de alto rendimiento durante 28 días, que coincidieron con el periodo competitivo de pista cubierta. La ingesta energética fue estudiada a partir de registros alimentarios durante los 28 días. Del mismo modo, el gasto energético fue estimado por tres métodos, mediante registros de actividad durante 28 días, mediante el estudio del ritmo metabólico basal estudiado por calorimetría indirecta, aplicándole el fa...

Modelado Energético de Convertidores Primarios para el Aprovechamiento de las Energías Renovables Marinas

Directory of Open Access Journals (Sweden)

Amable López

2014-04-01

Full Text Available Resumen: El objetivo principal de este artículo es presentar los métodos más habituales de aprovechamiento de distintos tipos de energías renovables procedentes del mar y analizar los modelos energéticos de los dispositivos utilizados para su explotación. Estos modelos son necesarios para el diseño del dispositivo así como para el estudio de su comportamiento dinámico. Su conocimiento resulta imprescindible también para su simulación dinámica y para el diseño de los algoritmos de control necesarios para conseguir una optimización energética y económica. En este trabajo se presentan algunos de los diferentes tipos de energías del mar, y se j ustifica el interés en el desarrollo de dispositivos específicos para el aprovechamiento de las corrientes marinas y de las olas, junto con una pequeña clasificación en función de la profundidad del agua en la zona de instalación de estos dispositivos. Para los convertidores de energía de las olas, generalmente, de tipo resonante, se presenta una metodología de tipo general, analizando los distintos campos de fuerzas actuantes y los métodos de obtención de las respuestas temporal y frecuencial. Para los dispositivos de aprovechamiento de las corrientes, se propone una metodología simplificada de modelado dinámico que puede ser utilizada en análisis del dispositivo concreto. Para ello se tiene en cuenta los perfiles hidrodinámicos que utilizan estos dispositivos, los datos del perfil de la corriente con la profundidad y del modelo de oleaje, y la dinámica propia del conjunto multiplicadora y generador eléctrico. La metodología propuesta se aplica al estudio de un caso concreto, correspondiente a un rotor de eje horizontal de un convertidor de energía de las corrientes. Los resultados obtenidos permiten analizar los efectos del oleaje y de las condiciones de flujo de la corriente no uniforme sobre las magnitudes energéticas más importantes. Abstract: The main objective of

A new potential energy surface for vibration-vibration coupling in HF-HF collisions. Formulation and quantal scattering calculations

Science.gov (United States)

Schwenke, David W.; Truhlar, Donald G.

1988-04-01

We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.

Mathematical Modelling and Parameter Identification of an Electro-Magneto-Mechanical Actuator for Vibration Control

DEFF Research Database (Denmark)

Darula, Radoslav; Stein, George Juraj; Kallesøe, Carsten Skovmose

2012-01-01

. The electric circuit is closed with a shunt resistance connected to the electromagnet. The current induced in the circuit generates additional alternating magnetic force. This force counteracts the original vibration and damps it. In this way the coupled electro-magneto-mechanical system suppresses the forced...... of the electromagnetic circuit in its various operational regimes. The parametric identification supplements mathematical derivations. The analyzed mechanical system is essentially a Single Degree-Of-Freedom (SDOF) oscillatory system augmented by magnetic force influence. The additional magnetic force is generated...... by an electromagnet with armature. The electromagnet is energized by a constant voltage source. The SDOF system is excited by a harmonic force causing vibration of the armature. Due to the reluctance variation of the air gap of the magnetic circuit alternating voltage is generated across the coil terminals...

Control of π-Electron Rotations in Chiral Aromatic Molecules Using Intense Laser Pulses

Science.gov (United States)

Kanno, Manabu; Kono, Hirohiko; Fujimura, Yuichi

Our recent theoretical studies on laser-induced π-electron rotations in chiral aromatic molecules are reviewed. π electrons of a chiral aromatic molecule can be rotated along its aromatic ring by a nonhelical, linearly polarized laser pulse. An ansa aromatic molecule with a six-membered ring, 2,5-dichloro[n](3,6) pyrazinophane, which belongs to a planar-chiral molecule group, and its simplified molecule 2,5-dichloropyrazine are taken as model molecules. Electron wavepacket simulations in the frozen-molecular-vibration approximation show that the initial direction of π-electron rotation depends on the polarization direction of a linearly polarized laser pulse applied. Consecutive unidirectional rotation can be achieved by applying a sequence of linearly polarized pump and dump pulses to prevent reverse rotation. Optimal control simulations of π-electron rotation show that another controlling factor for unidirectional rotation is the relative optical phase between the different frequency components of an incident pulse in addition to photon polarization direction. Effects of nonadiabatic coupling between π-electron rotation and molecular vibrations are also presented, where the constraints of the frozen approximation are removed. The angular momentum gradually decays mainly owing to nonadiabatic coupling, while the vibrational amplitudes greatly depend on their rotation direction. This suggests that the direction of π-electron rotation on an attosecond timescale can be identified by detecting femtosecond molecular vibrations.

Consistent quantum approach to new laser-electron-nuclear effects in diatomic molecules

International Nuclear Information System (INIS)

Glushkov, A V; Malinovskaya, S V; Loboda, A V; Shpinareva, I M; Prepelitsa, G P

2006-01-01

We present a consistent, quantum approach to the calculation of electron-nuclear γ. spectra (set of vibrational and rotational satellites) for nuclei in diatomic molecules. The approach generelizes the well known Letokhov-Minogin model and is based on the Dunham model potential approximation for potential curves of diatomic molecules. The method is applied to the calculation of probabilities of the vibration-rotation-nuclear transitions in a case of emission and absorption spectrum for the nucleus 127 I (E γ (0) = 203 keV) linked with the molecule H 127 I

Quantum localization and protein-assisted vibrational energy flow in cofactors

International Nuclear Information System (INIS)

Leitner, David M

2010-01-01

Quantum effects influence vibrational dynamics and energy flow in biomolecules, which play a central role in biomolecule function, including control of reaction kinetics. Lifetimes of many vibrational modes of proteins and their temperature dependence, as determined by quantum golden-rule-based calculations, exhibit trends consistent with experimental observation and distinct from estimates based on classical modeling. Particularly notable are quantum coherence effects that give rise to localization of vibrational states of sizable organic molecules in the gas phase. Even when such a molecule, for instance a cofactor, is embedded in a protein, remnants of quantum localization survive that influence vibrational energy flow and its dependence on temperature. We discuss these effects on the mode-damping rates of a cofactor embedded in a protein, using the green fluorescent protein chromophore as a specific example. We find that for cofactors of this size embedded in their protein and solvent environment at room temperature a golden-rule calculation often overestimates the mode-damping rate.

Thermal ion-molecule reactions in oxygen-containing molecules

International Nuclear Information System (INIS)

Kumakura, Minoru

1981-02-01

The energetics of ions and the thermal ion-molecule reactions in oxygen-containing molecules have been studied with a modified time-of-flight mass spectrometer. It was found that the translational energy of ion can be easily obtained from analysis of the decay curve using the time-of-flight mass spectrometer. The condensation-elimination reactions proceeded via cross- and homo-elimination mechanism in which the nature of intermediate-complex could be correlated with the nature of reactant ion. It was elucidated that behavior of poly-atomic oxygen-containing ions on the condensation-elimination reactions is considerably influenced by their oxonium ion structures having functional groups. In addition, the rate constants of the condensation-elimination reactions have affected with the energy state of reactant ion and the dipole moment and/or the polarizability of neutral molecule. It was clarified that the rate constants of the ion-molecule clustering reactions in poly-atomic oxygen-containing molecules such as cyclic ether of six member rings are very large and the cluster ions are stable owing to the large number of vibrational degree of freedom in the cluster ions. (author)

Systematic vibration thermodynamic properties of bromine

Science.gov (United States)

Liu, G. Y.; Sun, W. G.; Liao, B. T.

2015-11-01

Based on the analysis of the maturity and finiteness of vibrational levels of bromine molecule in ground state and evaluating the effect on statistical computation, according to the elementary principles of quantum statistical theorem, using the full set of bromine molecular vibrational levels determined with algebra method, the statistical contribution for bromine systematical macroscopic thermodynamic properties is discussed. Thermodynamic state functions Helmholtz free energy, entropy and observable vibration heat capacity are calculated. The results show that the determination of full set of vibrational levels and maximum vibrational quantum number is the key in the correct statistical analysis of bromine systematical thermodynamic property. Algebra method results are clearly different from data of simple harmonic oscillator and the related algebra method results are no longer analytical but numerical and are superior to simple harmonic oscillator results. Compared with simple harmonic oscillator's heat capacities, the algebra method's heat capacities are more consistent with the experimental data in the given temperature range of 600-2100 K.

Balance de energía en cultivos hortícolas a campo en Rosario (Santa Fe, Argentina

Directory of Open Access Journals (Sweden)

J. Denoia

2010-01-01

Full Text Available Se analizó la gestión de la energía en cultivos de papa, tomate y lechuga en un área próxima a la ciudad de Rosario (Argentina. Se consideraron todos los ingresos de materia al sistema y su producción transformándolos en energía al multiplicar las cantidades de insumos por sus contenidos energéticos. Se analizó tanto la energía directa como la indirecta. Se estudió la gestión energética dentro de los límites físicos del sistema. Los indicadores empleados fueron: eficiencia energética (EfE y productividad energética (PE. Los balances energéticos de papa y tomate fueron negativos, mientras que en lechuga, la energía producida fue menor que la ingresada. La mayor eficiencia energética se registró en tomate (3,54, seguida por papa (2,69; la menor fue en lechuga (0,25. La energía ingresada en tomate resultó la más eficiente (88,6 kgMS/100 Mj, seguida por la de papa (16 kgMS/100 Mj y la de lechuga (10,8 kgMS/100 Mj.

Phosphate vibrations as reporters of DNA hydration

Science.gov (United States)

Corcelli, Steven

The asymmetric phosphate stretch vibrational frequency is extraordinarily sensitive to its local solvent environment. Using density functional theory calculations on the model compound dimethyl phosphate, the asymmetric phosphate stretch vibrational frequency was found to shift linearly with the magnitude of an electric field along the symmetry axis of the PO2 moiety (i.e. the asymmetric phosphate stretch is an excellent linear vibrational Stark effect probe). With this linear relationship established, asymmetric phosphate stretch vibrational frequencies were computed during the course of a molecular dynamics simulation of fully hydrated DNA. Moreover, contributions to shifts in the frequencies from subpopulations of water molecules (e.g. backbone, minor groove, major groove, etc.) were calculated to reveal how phosphate vibrations report the onset of DNA hydration in experiments that vary the relative humidity of non-condensing (dry) DNA samples.

Observation of pendular butterfly Rydberg molecules

Science.gov (United States)

Niederprüm, Thomas; Thomas, Oliver; Eichert, Tanita; Lippe, Carsten; Pérez-Ríos, Jesús; Greene, Chris H.; Ott, Herwig

2016-01-01

Engineering molecules with a tunable bond length and defined quantum states lies at the heart of quantum chemistry. The unconventional binding mechanism of Rydberg molecules makes them a promising candidate to implement such tunable molecules. A very peculiar type of Rydberg molecules are the so-called butterfly molecules, which are bound by a shape resonance in the electron–perturber scattering. Here we report the observation of these exotic molecules and employ their exceptional properties to engineer their bond length, vibrational state, angular momentum and orientation in a small electric field. Combining the variable bond length with their giant dipole moment of several hundred Debye, we observe counter-intuitive molecules which locate the average electron position beyond the internuclear distance. PMID:27703143

La inversión en energías renovables en Argentina

OpenAIRE

Recalde, Marina

2017-01-01

En este artículo se analiza en qué medida los factores del entorno de la política energética de un país en desarrollo, tal como Argentina, determinan la evolución de la inversión en energías renovables. La baja calidad institucional del país ayuda a crear condiciones no propicias que contrarrestan el efecto de la política energética, reduciendo los incentivos para invertir en tecnologías renovables. Es necesario entonces mejorar las condiciones institucionales de los países en desarrollo para...

Resummation of divergent perturbation series: Application to the vibrational states of H2CO molecule

International Nuclear Information System (INIS)

Duchko, A. N.; Bykov, A. D.

2015-01-01

Large-order Rayleigh–Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H 2 CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm −1 ), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm

Ground state hydrogen conformations and vibrational analysis of 1,2-dihdroxyanthraquinone (alizarin) molecule by AB initio Hartree-Fock and density functional theory calculations

International Nuclear Information System (INIS)

Delta, E.; Ucun, F.; Saglam, A.

2010-01-01

The ground state hydrogen conformations of 1,2-dihydroxyanthraquinone (alizarin) molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set. The calculations indicate that the compound in the ground state exist with the doubly bonded O atom linked intra molecularly by the two hydrogen bonds. The vibrational analyses of the ground state conformation of the compound were also made and its optimized geometry parameters were given.

Precise Ab-initio prediction of terahertz vibrational modes in crystalline systems

DEFF Research Database (Denmark)

Jepsen, Peter Uhd; Clark, Stewart J.

2007-01-01

We use a combination of experimental THz time-domain spectroscopy and ab-initio density functional perturbative theory to accurately predict the terahertz vibrational spectrum of molecules in the crystalline phase. Our calculations show that distinct vibrational modes found in solid-state materials...

Auditoría energética en una planta de tratamiento de agua potable

OpenAIRE

Díaz Álvarez, Silvino

2012-01-01

En el panorama energético actual, con las recientes incertidumbres asociadas a los precios de la energía y las inestabilidades políticas en algunos países exportadores de hidrocarburos, reducir el consumo energético mediante tecnologías más eficientes es fundamental en la definición de nuevos usos de la energía en nuestra sociedad. Dada la actual coyuntura medioambiental, económica y social, hemos de encontrar un nuevo modelo de desarrollo sostenible, incrementando la productividad de nuestra...

Assessing potential impacts of energized submarine power cables on crab harvests

Science.gov (United States)

Love, Milton S.; Nishimoto, Mary M.; Clark, Scott; McCrea, Merit; Bull, Ann Scarborough

2017-12-01

Offshore renewable energy facilities transmit electricity to shore through submarine power cables. Electromagnetic field emissions (EMFs) are generated from the transmission of electricity through these cables, such as the AC inter-array (between unit) and AC export (to shore) cables often used in offshore energy production. The EMF has both an electric component and a magnetic component. While sheathing can block the direct electric field, the magnetic field is not blocked. A concern raised by fishermen on the Pacific Coast of North America is that commercially important Dungeness crab (Metacarcinus magister Dana, 1852)) might not cross over an energized submarine power cable to enter a baited crab trap, thus potentially reducing their catch. The presence of operating energized cables off southern California and in Puget Sound (cables that are comparable to those within the arrays of existing offshore wind energy devices) allowed us to conduct experiments on how energized power cables might affect the harvesting of both M. magister and another commercially important crab species, Cancer productus Randall, 1839. In this study we tested the questions: 1) Is the catchability of crabs reduced if these animals must traverse an energized power cable to enter a trap and 2) if crabs preferentially do not cross an energized cable, is it the cable structure or the EMF emitted from that cable that deters crabs from crossing? In field experiments off southern California and in Puget Sound, crabs were given a choice of walking over an energized power cable to a baited trap or walking directly away from that cable to a second baited trap. Based on our research we found no evidence that the EMF emitted by energized submarine power cables influenced the catchability of these two species of commercially important crabs. In addition, there was no difference in the crabs' responses to lightly buried versus unburied cables. We did observe that, regardless of the position of the cable

Spatially Localized Particle Energization by Landau Damping in Current Sheets

Science.gov (United States)

Howes, G. G.; Klein, K. G.; McCubbin, A. J.

2017-12-01

Understanding the mechanisms of particle energization through the removal of energy from turbulent fluctuations in heliospheric plasmas is a grand challenge problem in heliophysics. Under the weakly collisional conditions typical of heliospheric plasma, kinetic mechanisms must be responsible for this energization, but the nature of those mechanisms remains elusive. In recent years, the spatial localization of plasma heating near current sheets in the solar wind and numerical simulations has gained much attention. Here we show, using the innovative and new field-particle correlation technique, that the spatially localized particle energization occurring in a nonlinear gyrokinetic simulation has the velocity space signature of Landau damping, suggesting that this well-known collisionless damping mechanism indeed actively leads to spatially localized heating in the vicinity of current sheets.

Role conflict: cause of burnout or energizer?

Science.gov (United States)

Jones, M L

1993-03-01

A year-long study of public child welfare administrators examined the effects of role conflict on their attitudes and performance. Popular belief and some of the literature have suggested that burnout is inevitable for those confronted with role conflict. Other literature has proposed that it may instead be energizing to individuals and lead to greater personal and organizational effectiveness. This qualitative study found that individuals in the study had developed specific, effective skills for responding to role conflict. Although there was a public presentation of self that indicated they were under stress and in "impossible" situations, there was in fact an energizing effect resulting from the ongoing challenge of dealing with conflict.

Nexo agua-energía: desde el nacimiento del río Llobregat hasta Manresa

OpenAIRE

Prieto Márquez, Kelly; Badia Padilla, Ester; Grau Vilalta, Maria Dolors

2017-01-01

En este trabajo se estudia el nexo agua-energía en el tramo del río Llobregat desde Castellar de N’hug hasta Manresa. Se lleva a cabo una evaluación de la cantidad de energía necesaria en las estaciones potabilizadoras y depuradoras para adecuar el agua del río, además de determinar la cantidad de energía que generan las centrales mini-hidroeléctricas. Estos dos valores de energía finales son comparados para demostrar si se consume más energía que la que se genera, o al contrario. Se estud...

Study on the excited diatomic molecules of rare gas

International Nuclear Information System (INIS)

Kasama, Kunihiko; Arai, Shigeyoshi

1981-01-01

The study on the excited diatomic molecules of rare gas is presented. The absorption spectra, the mechanism of formation and attenuation and the reactions with other molecules are described. The excitation of rare gas was made by using a pulsed electron beam generator. The absorption of excited diatomic molecules was measured as the functions of time. Two absorption peaks were observed. The electron states of rare gases were estimated. The observed and calculated transition values were given for each peak. The absorption spectra of Ne change with time. The spectra of Ar do not change with time. Four and eleven absorption maxima were seen in the spectra of Kr and Xe, respectively. In the case of Ar, the thermal equilibrium existed. The constants of the production and attenuation rates were obtained as the functions of Ar gas pressure. In the case of Ne, there wad definitely the time dependence of absorption spectra. The attenuation constant was obtained for each transition between various vibration levels. It is necessary to consider the relaxation from high vibrational levels. The energy transfer between vibrational levels hardly occurred in Ne because the intervals are large. When there are other molecules, the attnuation was accelerated. (Kato, T.)

Vibrational motion in a symmetric, double minimum potential

DEFF Research Database (Denmark)

Spanget-Larsen, Jens

2015-01-01

Molecular vibrational motion in a symmetric, double minimum potential is treated by means of a quartic model potential, by reference to the tables published by Jaan Laane and the results of harmonic analyses for the stationary points. The inversion vibration of ammonia is treated in detail. - Not...... on the harmonic approximation for polyatomic molecules are appended. - Presented at a NORFA Workshop in Hirtshals, Denmark, August 1997....

Layers of Cold Dipolar Molecules in the Harmonic Approximation

DEFF Research Database (Denmark)

R. Armstrong, J.; Zinner, Nikolaj Thomas; V. Fedorov, D.

2012-01-01

We consider the N-body problem in a layered geometry containing cold polar molecules with dipole moments that are polarized perpendicular to the layers. A harmonic approximation is used to simplify the hamiltonian and bound state properties of the two-body inter-layer dipolar potential are used...... to adjust this effective interaction. To model the intra-layer repulsion of the polar molecules, we introduce a repulsive inter-molecule potential that can be parametrically varied. Single chains containing one molecule in each layer, as well as multi-chain structures in many layers are discussed...... and their energies and radii determined. We extract the normal modes of the various systems as measures of their volatility and eventually of instability, and compare our findings to the excitations in crystals. We find modes that can be classified as either chains vibrating in phase or as layers vibrating against...

Eficiencia energética de los edificios: repercusión medioambiental

Directory of Open Access Journals (Sweden)

Maria Nieves Pacheco Jiménez

2009-06-01

Full Text Available Los recientes Planes, Estrategias y normas atinentes al fomento de la eficiencia energética en los edificios1 nacen en un contexto de preocupación por el cambio climático y sus consecuencias. Todos ellos persiguen la reducción de costes energéticos y la promoción de la sostenibilidad económica, política y ambiental. Un reflejo de esta inquietud por el bajo impacto ambiental puede observarse en el sector de la vivienda, cuyo consumo final de energía es muy elevado, y en la consiguiente intención de construir edificios bioclimáticos que aprovechen la energía del entorno. En aras a la consecución de estos objetivos, el Plan de Acción 2008-2012 impulsa una serie de medidas que recaen sobre el sector transporte, la industria, el sector residencial y el sector terciario, articulándose en torno a cuatro líneas de actuación: transversal, de movilidad, de edificios y de ahorro eléctrico. Este estudio aborda las pautas de ahorro y eficiencia energética propuestas para los edificios, tanto existentes como de nueva construcción, así como residenciales y del sector terciario. Para ello se hace imprescindible la remisión al concepto de “calidad” de los edificios, contemplado en la propia Exposición de Motivos de la Ley 38/1999, de Ordenación de la Edificación, y ligado estrechamente a la eficiencia energética de aquéllos.

Situación energética de los hidrocarburos en el Perú

OpenAIRE

Rojas Lazo, Oswaldo; Rojas Rojas, Jorge; Salas Bacalla, Julio

2014-01-01

La tasa de crecimiento anual del consumo de energía en el mundo se incrementa a razón de 2 a 3%, teniendo a los hidrocarburos y el carbón como sus principales componentes. En el Perú las reservas probadas de energía son: gas (Camisea) con el 43% de la energía comercial, la hidroenergía 23,1%, los líquidos de gas natural con el 14,7% y otros con el 19.2%. La balanza comercial energética en el Perú es negativa, la producción de petróleo en los últimos años está descendiendo mientras que la prod...

Nanomechanical microcantilever operated in vibration modes with use of RNA aptamer as receptor molecules for label-free detection of HCV helicase.

Science.gov (United States)

Hwang, Kyo Seon; Lee, Sang-Myung; Eom, Kilho; Lee, Jeong Hoon; Lee, Yoon-Sik; Park, Jung Ho; Yoon, Dae Sung; Kim, Tae Song

2007-11-30

We report the nanomechanical microcantilevers operated in vibration modes (oscillation) with use of RNA aptamers as receptor molecules for label-free detection of hepatitis C virus (HCV) helicase. The nanomechanical detection principle is that the ligand-receptor binding on the microcantilever surface induces the dynamic response change of microcantilevers. We implemented the label-free detection of HCV helicase in the low concentration as much as 100 pg/ml from measuring the dynamic response change of microcantilevers. Moreover, from the recent studies showing that the ligand-receptor binding generates the surface stress on the microcantilever, we estimate the surface stress, on the oscillating microcantilevers, induced by ligand-receptor binding, i.e. binding between HCV helicase and RNA aptamer. In this article, it is suggested that the oscillating microcantilevers with use of RNA aptamers as receptor molecules may enable one to implement the sensitive label-free detection of very small amount of small-scale proteins.

Los balances energéticos en la producción agropecuaria.

OpenAIRE

Yepes Jaramillo, Guillermo; Martínez Bustamante, Enrique

2011-01-01

A través de este ensayo se presenta otro enfoque de análisis de la energía utilizada por los vegetales para la producción agraria. Se parte de los conceptos fundamentales relacionados con la termodinámica y la manera como el flujo de energía incide sobre el follaje de la vegetación y se distribuye, a través de las hojas, en todo el dosel de comunidades de plantas. La vida en la tierra es mantenida por el flujo de energía radiado por el sol y que entra en la biosfera. Por medio de la fotosínte...

Ion-molecule interactions of biological importance. A vibrational spectroscopic study of magnesium complexes with hydroxylated quinones; Interactions ions-molecules d'interet biologique. Etude par spectrometrie de vibrations de la complexation du magnesium avec des molecules quinoniques hydroxylees

Energy Technology Data Exchange (ETDEWEB)

Kirszenbaum, Marek

1976-06-14

Luteoskyrin and rugulosin are two naturally occurring yellow pigments with hydroxylated bis-anthraquinonic structures. They cause serious liver disorders in man due to the formation of complexes of the type pigment-Mg{sup 2+}-DNA. In order to elucidate the structure of these complexes we have studied the vibrational spectra of some model systems, namely 1-hydroxy- and 1,4-dihydroxyanthraquinone, their magnesium chelate complexes, and a series of simpler complexes as the acetylacetonates of some divalent metals. Complete vibrational assignment are proposed for anthraquinone-9,10, the two hydroxylated and deureroxylated derivatives and their magnesium complexes. The substitution of {sup 26}Mg in place of {sup 24}Mg in these complexes enabled us to assign the Mg-O vibrations; their number corresponds to a hexa-coordinated metal in the acetylacetonate case and to a tetra-coordinated structure in the anthraquinone-olates complexes. The position of the ν C=0 and ν C-0 vibrations bands in the complexes shows that the bonds in the chelated ring of Mg(1-O-AQ){sub 2} retains their single and double bond characteristic whereas in the CMg(1,4-O{sub 2},-AQ){sub n} a resonating structure appears in the ring. The study of the IR and R spectra of the complexes enabled a tetrahedral structure to be proposed for the oxygens around the magnesium. Finally it was noted that the Mg-O bonds possessed a high degree of covalent character. (author) [French] La luteoskyrine et la rugulosine, deux pigments jaunes de structure de bis-anthraquinones hydroxylees, provoquent des troubles hepatiques graves par la formation des complexes pigment-Mg{sup 2+}-ADN. Dans le but d'eclaircir la structure de ces complexes nous avons etudie, par spectrometrie de vibrations, les systemes-modeles suivants: la 1-hydroxy- et la 1,4-dihydroxyanthraquinones, leurs complexes magnesies et une serie des complexes plus simples, tels que les acetylacetonates. de metaux divalents. Nous avons propose une attribution

Low pressure tritiation of molecules

International Nuclear Information System (INIS)

Moran, T.F.; Powers, J.C.; Lively, M.O.

1980-01-01

A method is described of tritiating sensitive biological molecules by depositing molecules of the substance to be tritiated on a supporting substrate in an evacuated vacuum chamber near, but not in the path of, an electron beam which traverses the chamber, admitting tritium gas into the chamber, and subjecting the tritium to the electron beam. Vibrationally excited tritium gas species are generated which collide and react with the substance thus incorporating tritium atoms into the substance. (U.K.)

Energía y cambio climático

OpenAIRE

Wilfredo Bulege Gutiérrez

2014-01-01

Es claro que el crecimiento de la población, la extracción de materiales, la producción alimentaria y el incremento de energía para todas las actividades humanas nos conducen a un estado de colisión con las capacidades de la biosfera y los ecosistemas en el proceso de asegurar la provisión de bienes y servicios indispensables para la vida (1). La producción de energía convencional y contaminante es hoy una de las más graves en este escenario, tanto que la comunidad internacional y las potenci...

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.

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)

Extracción de energía del agua mediante generadores piezoeléctricos

OpenAIRE

Rodríguez Mendoza, Iker

2014-01-01

El desarrollo del Proyecto consiste, por una parte, en el estudio sobre la respuesta de los materiales piezoeléctricos como generadores de energía en un entorno acuoso que está sometido a variaciones de potencial y, por otra, en el estudio técnico y económico de un equipo basado en la utilización esta fuente de energía y su comercialización en el mercado energético. Esta energía es la que se obtiene de la fuerza de arrastre del agua al desplazarse a causa del movimiento ondulatorio de las ol...

Stochastic models for surface diffusion of molecules

Energy Technology Data Exchange (ETDEWEB)

Shea, Patrick, E-mail: patrick.shea@dal.ca; Kreuzer, Hans Jürgen [Department of Physics and Atmospheric Science, Dalhousie University, Halifax, Nova Scotia B3H 3J5 (Canada)

2014-07-28

We derive a stochastic model for the surface diffusion of molecules, starting from the classical equations of motion for an N-atom molecule on a surface. The equation of motion becomes a generalized Langevin equation for the center of mass of the molecule, with a non-Markovian friction kernel. In the Markov approximation, a standard Langevin equation is recovered, and the effect of the molecular vibrations on the diffusion is seen to lead to an increase in the friction for center of mass motion. This effective friction has a simple form that depends on the curvature of the lowest energy diffusion path in the 3N-dimensional coordinate space. We also find that so long as the intramolecular forces are sufficiently strong, memory effects are usually not significant and the Markov approximation can be employed, resulting in a simple one-dimensional model that can account for the effect of the dynamics of the molecular vibrations on the diffusive motion.

Investigation on Single-Molecule Junctions Based on Current–Voltage Characteristics

Directory of Open Access Journals (Sweden)

Yuji Isshiki

2018-02-01

Full Text Available The relationship between the current through an electronic device and the voltage across its terminals is a current–voltage characteristic (I–V that determine basic device performance. Currently, I–V measurement on a single-molecule scale can be performed using break junction technique, where a single molecule junction can be prepared by trapping a single molecule into a nanogap between metal electrodes. The single-molecule I–Vs provide not only the device performance, but also reflect information on energy dispersion of the electronic state and the electron-molecular vibration coupling in the junction. This mini review focuses on recent representative studies on I–Vs of the single molecule junctions that cover investigation on the single-molecule diode property, the molecular vibration, and the electronic structure as a form of transmission probability, and electronic density of states, including the spin state of the single-molecule junctions. In addition, thermoelectronic measurements based on I–Vs and identification of the charged carriers (i.e., electrons or holes are presented. The analysis in the single-molecule I–Vs provides fundamental and essential information for a better understanding of the single-molecule science, and puts the single molecule junction to more practical use in molecular devices.

Single-Molecule Electronics with Cross- Conjugated Molecules: Quantum Interference, IETS and Non-Equilibrium "Temperatures"

DEFF Research Database (Denmark)

Jørgensen, Jacob Lykkebo

Abstract The idea of using single-molecules as components in electronic devices is fas- cinating. For this idea to come into fruition, a number of technical and theo- retical challenges must be overcome. In this PhD thesis, the electron-phonon interaction is studied for a special class of molecules......, which is characterised by destructive quantum interference. The molecules are cross-conjugated, which means that the two parts of the molecules are conjugated to a third part, but not to each other. This gives rise to an anti-resonance in the trans- mission. In the low bias and low temperature regime......-conjugated molecules. We nd that the vibrational modes that would be expected to dominate, following the propensity, rules are very weak. Instead, other modes are found to be the dominant ones. We study this phenomenon for a number of cross-conjugated molecules, and link these ndings to the anti...

Cuantificación del potencial energético undimotriz en las costas del Caribe colombiano

Directory of Open Access Journals (Sweden)

Jaime P

2017-11-01

Full Text Available En este documento se describen los avances en la cuantificación de la energía de las olas de la costa caribeña colombiana. La metodología utilizada servirá como punto de partida para establecer el potencial energético en Colombia para este tipo de suministro energético. En la actualidad, el potencial energético teórico estimado en las ondas de la costa cercana en la costa atlántica es de aproximadamente 1107 MW y esto fue posible con datos que se han recogido y procesado desde enero de 2014. Las ecuaciones que tienen en cuenta variables tales como: la densidad del agua de mar, la temperatura y la velocidad del viento en la zona. También muestra el progreso del diseño del sistema Near Shore para la verificación del potencial de energía de las olas que consiste en un dispositivo que transforma la energía cinética de las ondas del mar en energía potencial gravitacional que se va a usar para mover un generador de corriente alterna.

Stokes-attenuated tunneling ionization of molecules

Science.gov (United States)

Kornev, Aleksei S.; Zon, Boris A.

2018-03-01

We set forth the quantum theory of ionic vibrational-level population by means of tunneling ionization of a molecule. Specific calculations are carried out for the H2 molecule. The results are in qualitative agreement with the experimental data [X. Urbain et al., Phys. Rev. Lett. 92, 163004 (2004), 10.1103/PhysRevLett.92.163004]. Our account for the excited vibrational levels reveals an interplay of two tendencies which contribute to the ionization rate: (i) It decreases due to additional energy absorption needed to populate these states and (ii) it increases together with the Franck-Condon factors which are large for these states. We show that these two tendencies practically compensate each other. The average quantitative disagreement between the theory and experiment amounts to ˜30 %. The same disagreement takes place when using the frozen approximation for the description of the nuclei motion. We demonstrated that the light-dressing effect for H2 leads to the dependence of the ionization rate on the angle between the molecule axis and the polarization vector of the radiation.

An exactly solvable model for multiphoton excitation of polyatomic molecules in the presence of collisions

International Nuclear Information System (INIS)

Strekalov, M L

2013-01-01

A theoretical study has been made on the non-stationary phenomena in the relaxation of highly vibrationally excited molecules under laser radiation giving rise to these molecules. An exact analytical solution to the master equation has been obtained in terms of Meixner polynomials with regard to VV and VT processes. The time-dependent vibrational distribution is used to obtain analytical expressions for the mean number of photons, stored on the vibrational degrees of freedom and transferred to a thermal bath. Using the latter result, an explicit expression is given for the average energy transfer as a function of time. Its dependence on the partial pressure of absorbing molecules has also been established. (paper)

Kinetic Simulations of Plasma Energization and Particle Acceleration in Interacting Magnetic Flux Ropes

Science.gov (United States)

Du, S.; Guo, F.; Zank, G. P.; Li, X.; Stanier, A.

2017-12-01

The interaction between magnetic flux ropes has been suggested as a process that leads to efficient plasma energization and particle acceleration (e.g., Drake et al. 2013; Zank et al. 2014). However, the underlying plasma dynamics and acceleration mechanisms are subject to examination of numerical simulations. As a first step of this effort, we carry out 2D fully kinetic simulations using the VPIC code to study the plasma energization and particle acceleration during coalescence of two magnetic flux ropes. Our analysis shows that the reconnection electric field and compression effect are important in plasma energization. The results may help understand the energization process associated with magnetic flux ropes frequently observed in the solar wind near the heliospheric current sheet.

Hydrogen molecules and hydrogen-related defects in crystalline silicon

Science.gov (United States)

Fukata, N.; Sasaki, S.; Murakami, K.; Ishioka, K.; Nakamura, K. G.; Kitajima, M.; Fujimura, S.; Kikuchi, J.; Haneda, H.

1997-09-01

We have found that hydrogen exists in molecular form in crystalline silicon treated with hydrogen atoms in the downstream of a hydrogen plasma. The vibrational Raman line of hydrogen molecules is observed at 4158 cm-1 for silicon samples hydrogenated between 180 and 500 °C. The assignment of the Raman line is confirmed by its isotope shift to 2990 cm-1 for silicon treated with deuterium atoms. The Raman intensity has a maximum for hydrogenation at 400 °C. The vibrational Raman line of the hydrogen molecules is broad and asymmetric. It consists of at least two components, possibly arising from hydrogen molecules in different occupation sites in crystalline silicon. The rotational Raman line of hydrogen molecules is observed at 590 cm-1. The Raman band of Si-H stretching is observed for hydrogenation temperatures between 100 and 500 °C and the intensity has a maximum for hydrogenation at 250 °C.

Vibrational spectroscopy of SnBr4 and CCl4 using Lie algebraic ...

Indian Academy of Sciences (India)

experimentalists because of the development of new laser spectroscopic techniques. Wulfman played a ... used Lie algebraic methods to study the spectra of molecules (vibron model) using. U(4) algebra. ..... to vibrations of gas molecules.

Laser diagnostics of high vibrational and rotational H2-states

International Nuclear Information System (INIS)

Mosbach, Th.; Schulz-von der Gathen, V.; Doebele, H.F.

2002-01-01

We report on measurements of vibrational and rotational excited electronic-ground-state hydrogen molecules in a magnetic multipole plasma source by LIF with VUV radiation. The measurements are taken after rapid shut-off of the discharge current. Absolute level populations are obtained using Rayleigh scattering calibration with Krypton. The theoretically predicted suprathermal population of the vibrational distribution is clearly identified. We found also non-Boltzmann rotational distributions for the high vibrational states. The addition of noble gases (Argon and Xenon) to hydrogen leads to a decrease of the vibrational population. (Abstract Copyright [2002], Wiley Periodicals, Inc.)

Electron-molecule collisions

International Nuclear Information System (INIS)

Shimamura, I.; Takayanagi, K.

1984-01-01

The study of collision processes plays an important research role in modern physics. Many significant discoveries have been made by means of collision experiments. Based on theoretical, experimental, and computational studies, this volume presents an overview detailing the basic processes of electron-molecule collisions. The editors have collected papers-written by a group of international experts-that consider a diverse range of phenomena occurring in electronmolecule collisions. The volume discusses first the basic formulation for scattering problems and then gives an outline of the physics of electron-molecule collisions. The main topics covered are rotational transitions, vibrational transitions, dissociation of molecules in slow collisions, the electron-molecule collision as a spectroscopic tool for studying molecular electronic structures, and experimental and computational techniques for determining the cross sections. These well-referenced chapters are self-contained and can be read independently or consecutively. Authoritative and up-to-date, Electron-Molecule Collisions is a useful addition to the libraries of students and researchers in the fields of atomic, molecular, and chemical physics, and physical chemistry

La energía nuclear y la industria en Francia

Directory of Open Access Journals (Sweden)

Roux, A.

1980-09-01

Full Text Available In this article an analysis is made of the favorable effects for industry involved in the development of nuclear energy and the interaction between them. Reference is made to the problem of energy supply in France and the need for an effort in energy savings, to the development of new sources and priority in the establishment of an important program of nuclear power plants. Also, an analysis is made of the role of Industry, the Atomic Energy and Electricity Commission of France in the supply and processing of the nuclear materials. Finally, a general review of the manpower and technical means presently available is made, as well as an examination of the investments foreseen for local development of this energy.

En este artículo se analizan los efectos favorables que para la Industria tiene el desarrollo de la energía nuclear y las interacciones entre ambas. Se hace referencia al problema del aprovisionamiento energético en Francia y a la necesidad de un esfuerzo en materia de ahorro de energía, al desarrollo de nuevas fuentes y a la prioridad en el establecimiento de un importante programa de centrales nucleares. También es analizado el papel de la Industria, la Comisaría de Energía Atómica y Electricidad de Francia en el abastecimiento y en la transformación de los materiales nucleares. Por último, se hace un repaso general de los medios humanos y técnicos con que se cuenta en la actualidad, así como de las inversiones previstas para un desarrollo nacional de esta energía.

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.

Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.

Science.gov (United States)

Heislbetz, Sandra; Rauhut, Guntram

2010-03-28

A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.

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

Resummation of divergent perturbation series: Application to the vibrational states of H{sub 2}CO molecule

Energy Technology Data Exchange (ETDEWEB)

Duchko, A. N. [National Research Tomsk Polytechnic University, Tomsk (Russian Federation); V.E. Zuev Institute of Atmospheric Optics, Tomsk (Russian Federation); Bykov, A. D., E-mail: adbykov@rambler.ru [V.E. Zuev Institute of Atmospheric Optics, Tomsk (Russian Federation)

2015-10-21

Large-order Rayleigh–Schrödinger perturbation theory (RSPT) is applied to the calculation of anharmonic vibrational energy levels of H{sub 2}CO molecule. We use the model of harmonic oscillators perturbed by anharmonic terms of potential energy. Since the perturbation series typically diverge due to strong couplings, we apply the algebraic approximation technique because of its effectiveness shown earlier by Goodson and Sergeev [J. Chem. Phys. 110, 8205 (1999); ibid. 124, 094111 (2006)] and in our previous articles [A. D. Bykov et al. Opt. Spectrosc. 114, 396 (2013); ibid. 116, 598 (2014)]. To facilitate the resummation of terms contributing to perturbed states, when resonance mixing between states is especially strong and perturbation series diverge very quick, we used repartition of the Hamiltonian by shifting the normal mode frequencies. Energy levels obtained by algebraic approximants were compared with the results of variational calculation. It was found that for low energy states (up to ∼5000 cm{sup −1}), algebraic approximants gave accurate values of energy levels, which were in excellent agreement with the variational method. For highly excited states, strong and multiple resonances complicate series resummation, but a suitable change of normal mode frequencies allows one to reduce the resonance mixing and to get accurate energy levels. The theoretical background of the problem of RSPT series divergence is discussed along with its numerical analysis. For these purposes, the vibrational energy is considered as a function of a complex perturbation parameter. Layout and classification of its singularities allow us to model the asymptotic behavior of the perturbation series and prove the robustness of the algorithm.

Vibrational spectroscopic and non-linear optical activity studies on nicotinanilide : A DFT approach

Science.gov (United States)

Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

2015-06-01

The molecular structure of nicotinanilide was optimized by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The first order hyperpolarizability of the molecule was calculated, which exhibits the higher nonlinear optical activity. The natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction, which leads to the higher nonlinear optical activity of the molecule. The Frontier molecular orbitals analysis of the molecule shows that the delocalization of electron density occurs within the molecule. The lower energy gap indicates that the hydrogen bond formation between the charged species. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculation using the VEDA 4.0 program and the corresponding vibrational spectra were simulated. Hence, the nicotinanilide molecule can be a good candidate for second-order NLO material.

A statistical approach to inelastic electron tunneling spectroscopy on fullerene-terminated molecules

DEFF Research Database (Denmark)

Fock, Jeppe; Sørensen, Jakob Kryger; Lörtscher, Emanuel

2011-01-01

We report on the vibrational fingerprint of single C(60) terminated molecules in a mechanically controlled break junction (MCBJ) setup using a novel statistical approach manipulating the junction mechanically to address different molecular configurations and to monitor the corresponding vibration...

A new scaling algorithm for predicting vibrational spectra of ...

Indian Academy of Sciences (India)

Administrator

RMS error 5 cm. –1. 4. Glycine molecule. Glycine exists as a neutral molecule in the gas phase. The vibrational spectrum of glycine in the gas phase has been studied recently by theory and experiment. 12. To check the methodology we tried. MP2/6-311++G** calculations on the most stable conformation of glycine. All the ...

Costo energético de las labores de preparación de suelo en Cuba

OpenAIRE

Pedro Paneque Rondón; Dailyn Soto León

2007-01-01

El objetivo fundamental del trabajo fue determinar el costo energético de las operaciones agrícolas mecanizadas y comparar los costos energéticos de los distintos tamaños (anchos de trabajo) de los aperos más utilizados en el país para la preparación de suelo, testando la hipótesis de que el costo energético expresado en MJ/ha es independiente del tamaño del equipo. Los resultados de la investigación permitieron llegar a las siguientes conclusiones: los mayores costos energéticos cor...

The Roles of Fluid Compression and Shear in Electron Energization during Magnetic Reconnection

Science.gov (United States)

Li, Xiaocan; Guo, Fan; Li, Hui; Birn, Joachim

2018-03-01

Particle acceleration in space and astrophysical reconnection sites is an important unsolved problem in studies of magnetic reconnection. Earlier kinetic simulations have identified several acceleration mechanisms that are associated with particle drift motions. Here, we show that, for sufficiently large systems, the energization processes due to particle drift motions can be described as fluid compression and shear, and that the shear energization is proportional to the pressure anisotropy of energetic particles. By analyzing results from fully kinetic simulations, we show that the compression energization dominates the acceleration of high-energy particles in reconnection with a weak guide field, and the compression and shear effects are comparable when the guide field is 50% of the reconnecting component. Spatial distributions of those energization effects reveal that reconnection exhausts, contracting islands, and island-merging regions are the three most important regions for compression and shear acceleration. This study connects particle energization by particle guiding-center drift motions with that due to background fluid motions, as in the energetic particle transport theory. It provides foundations for building particle transport models for large-scale reconnection acceleration such as those in solar flares.

Vibrational spectroscopic study and NBO analysis on tranexamic acid using DFT method

Science.gov (United States)

Muthu, S.; Prabhakaran, A.

2014-08-01

In this work, we reported the vibrational spectra of tranexamic acid (TA) by experimental and quantum chemical calculation. The solid phase FT-Raman and FT-IR spectra of the title compound were recorded in the region 4000 cm-1 to 100 cm-1 and 4000 cm-1 to 400 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional theory (DFT) B3LYP method with standard 6-31G(d,p) basis set. The scaled theoretical wavenumber showed very good agreement with the experimental values. The vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electrostatic potential mapped onto an isodensity surface has been obtained. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures were calculated in gas phase.

Performance of bismuth tape current leads under vibration; Bi tepu sei denryu rido no shindo tokusei

Energy Technology Data Exchange (ETDEWEB)

Suzuki, E.; Kurihara, M. [Railway Techniical Research Institute, Tokyo (Japan)

2000-02-25

The superconducting magnets on Maglev vehicles when running vibrate mechanically due to electromagnetic disturbance from the ground coils. Therefore, the current leads fixed on the superconducting coil, which is vibration at about 98 m/s{sup 2} (=10g), are also required to endure the vibration. We executed dynamic vibration tests for two types of current leads (straight and arc types) which had a multi-stacked configuration of Ag-sheathed Bi2223 tapes impregnated with epoxy resin in a concaved reinforcing gutter. We evaluated the straight-type lead for an operating current of 700 A after every vibration test in liquid nitrogen for one hour under the dynamic strain deformation of 50-100 {mu} on the surface of the reinforcing material covering the current lead. We could not detect degradation of the current lead by vibration through the total cycles of 3.9 x 10{sup 6} after continuous vibration tests. We also executed vibration tests for arc-type current leads which were combined with an actual energized superconducting coil for a Maglev. Large accelerations of these current leads occurred at frequencies of 308 and 375 Hz. In spite of the maximum acceleration of 600-700 m/s{sup 2} generated by actuating the excessive force on a superconducting coil for two seconds, which occurred on these current leads carrying 500 A, the superconductivity of the current leads did not shift to normal conductivity. There was no damage to either type of current lead during these vibration tests. So we confirmed the good prospect for the application of these current leads to actual Maglev superconducting magnets. (author)

Análise dos impactos energéticos e econômicos do programa brasileiro de etiquetagem energética (PBE/Inmetro em coletores solares térmicos do Brasil

Directory of Open Access Journals (Sweden)

João Pedro Stefano Marchesini Fonseca

2018-01-01

Full Text Available O presente estudo avalia os impactos energéticos e econômicos do uso de coletores solares térmicos planos fechados, típicos do setor residencial, nas diferentes regiões geográficas do Brasil, considerando as classes de eficiência energética do Programa Brasileiro de Etiquetagem Energética – PBE/INMETRO. As avaliações energéticas mostraram que todas as classes de coletores solares, de A (mais eficiente a E (menos eficiente, apresentam significativos ganhos energéticos, em substituição aos chuveiros elétricos. Foi definida uma cidade representativa para cada região geográfica do país, bem como sua temperatura média ambiente e nível de radiação mensal, o volume diário de água do banho a ser aquecida pelo sistema e o chuveiro elétrico e também a área média de painel solar para cada residência. Posteriormente, foram coletadas as informações de custos dos modelos representativos em relação as classes de eficiência energética, bem como taxa de juros e tarifas de energia elétrica e, assim, foram calculadas as frações solares anuais. As análises econômicas, utilizando a ferramenta de Benefício Anual Líquido – BAL, mostraram que nem sempre é viável o consumidor residencial utilizar equipamentos mais eficientes, classe A (com o Selo PROCEL.

Vulnerabilidad energética en la metrópoli de Buenos Aires

Directory of Open Access Journals (Sweden)

Silvina Carrizo

2014-06-01

Full Text Available Argentina declaró el uso racional y la eficacia energética una prioridad nacional, en consonancia con las recomendaciones de la Agencia Internacional de la Energía. Buenos Aires se ha comprometido con varios programas internacionales de preparación al cambio climático. Así a distintas escalas surgen iniciativas para modificar las condiciones y modalidades de aprovisionamiento y consumo energéticos, que revelan la precariedad y vulnerabilidad del sistema y los servicios. Este trabajo presenta una reflexión sobre los cambios que se dan en ese sentido, mostrando los inconvenientes del modelo energético argentino en Buenos Aires y las estrategias o medidas que tienden a revertirlos y a preparar la ciudad para situaciones críticas. En general, se trata de iniciativas que se implementan individual o parcialmente, sin que haya un plan integral promovido a escala colectiva. Las correcciones resultan marginales en el conjunto sin aliviar los problemas que se agravan por el crecimiento vertiginoso de las demandas. Entonces la continuidad del modelo energético argentino basado en hidrocarburos, para abastecer infraestructura que trabaja al límite de su capacidad y servir territorios que no se han preparado para las posibles crisis, explicaría la vulnerabilidad del sistema de abastecimiento metropolitano.

Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations

Science.gov (United States)

Borah, Mukunda Madhab; Devi, Th. Gomti

2017-11-01

The FTIR and Raman techniques have been used to record spectra of Thyroxine. The stable geometrical parameters and vibrational wave numbers were calculated based on potential energy distribution (PED) using vibrational energy distribution analysis (VEDA) program. The vibrational energies are assigned to monomer, chain dimer and cyclic dimers of this molecule using the basis set B3LYP/LANL2DZ. The computational scaled frequencies are in good agreements with the experimental results. The study is extended to calculate the HOMO-LUMO energy gap, Molecular Electrostatic Potential (MEP) surface, hardness (η), chemical potential (μ), Global electrophilicity index (ω) and different thermo dynamical properties of Thyroxine in different states. The calculated HOMO-LUMO energies show the charge transfer occurs within the molecule. The calculated Natural bond orbital (NBO) analysis confirms the presence of intra-molecular charge transfer as well as the hydrogen bonding interaction.

Desarrollo metodológico a partir de mosaicos urbanos para evaluar la eficiencia energética y el aprovechamiento de la energía solar en el marco de la sustentabilidad urbana

Directory of Open Access Journals (Sweden)

Graciela Melisa Viegas

Full Text Available En Argentina, la producción y reciclado de los edificios ha crecido significativamente en los últimos años, correspondiendo el mayor porcentaje a los residenciales. En este sentido es indispensable desarrollar herramientas analíticas que permitan comprender y monitorear los procesos involucrados en el fenómeno de la urbanización y cuantificar sus consecuencias energético-ambientales. El presente trabajo desarrolla una metodología que estudia, a partir de una unidad representativa (mosaico urbano, la aptitud de los distintos sectores de la ciudad para el aprovechamiento energético de la radiación solar en las diferentes texturas urbanas y sus áreas de disipación térmica, determinando el potencial energético de las mismas. Para ello se desarrolla: (a la definición conceptual de "mosaico urbano", su utilidad y su definición técnica; (b la evaluación de las herramientas para el procesamiento, la modelización espacial y energética de mosaicos; y (c un ejemplo de aplicación de la metodología. Los resultados verifican el desarrollo conceptual y la factibilidad de la metodología aplicable a un caso testigo de la ciudad de La Plata, Buenos Aires, Argentina (latitud 34°55 S; longitud 57°57 O, y permiten realizar estimaciones de la potencialidad para hacer eficiente el uso de la energía y aprovechar la energía solar (se obtuvo un 44,3% de ahorro de energía en calefacción.

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

Science.gov (United States)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

Mixed Quantum/Classical Theory for Molecule-Molecule Inelastic Scattering: Derivations of Equations and Application to N2 + H2 System.

Science.gov (United States)

Semenov, Alexander; Babikov, Dmitri

2015-12-17

The mixed quantum classical theory, MQCT, for inelastic scattering of two molecules is developed, in which the internal (rotational, vibrational) motion of both collision partners is treated with quantum mechanics, and the molecule-molecule scattering (translational motion) is described by classical trajectories. The resultant MQCT formalism includes a system of coupled differential equations for quantum probability amplitudes, and the classical equations of motion in the mean-field potential. Numerical tests of this theory are carried out for several most important rotational state-to-state transitions in the N2 + H2 system, in a broad range of collision energies. Besides scattering resonances (at low collision energies) excellent agreement with full-quantum results is obtained, including the excitation thresholds, the maxima of cross sections, and even some smaller features, such as slight oscillations of energy dependencies. Most importantly, at higher energies the results of MQCT are nearly identical to the full quantum results, which makes this approach a good alternative to the full-quantum calculations that become computationally expensive at higher collision energies and for heavier collision partners. Extensions of this theory to include vibrational transitions or general asymmetric-top rotor (polyatomic) molecules are relatively straightforward.

Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules

Science.gov (United States)

Galván, Jorge E.; Gil, Diego M.; Lanús, Hernán E.; Altabef, Aida Ben

2015-02-01

The fourth member of the series of compounds of the type POX3 with X = I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X = F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X = F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO-LUMO analysis.

Watching individual molecules flex within lipid membranes using SERS

Science.gov (United States)

Taylor, Richard W.; Benz, Felix; Sigle, Daniel O.; Bowman, Richard W.; Bao, Peng; Roth, Johannes S.; Heath, George R.; Evans, Stephen D.; Baumberg, Jeremy J.

2014-08-01

Interrogating individual molecules within bio-membranes is key to deepening our understanding of biological processes essential for life. Using Raman spectroscopy to map molecular vibrations is ideal to non-destructively `fingerprint' biomolecules for dynamic information on their molecular structure, composition and conformation. Such tag-free tracking of molecules within lipid bio-membranes can directly connect structure and function. In this paper, stable co-assembly with gold nano-components in a `nanoparticle-on-mirror' geometry strongly enhances the local optical field and reduces the volume probed to a few nm3, enabling repeated measurements for many tens of minutes on the same molecules. The intense gap plasmons are assembled around model bio-membranes providing molecular identification of the diffusing lipids. Our experiments clearly evidence measurement of individual lipids flexing through telltale rapid correlated vibrational shifts and intensity fluctuations in the Raman spectrum. These track molecules that undergo bending and conformational changes within the probe volume, through their interactions with the environment. This technique allows for in situ high-speed single-molecule investigations of the molecules embedded within lipid bio-membranes. It thus offers a new way to investigate the hidden dynamics of cell membranes important to a myriad of life processes.

Design of a hybrid power system based on solar cell and vibration energy harvester

Science.gov (United States)

Zhang, Bin; Li, Mingxue; Zhong, Shaoxuan; He, Zhichao; Zhang, Yufeng

2018-03-01

Power source has become a serious restriction of wireless sensor network. High efficiency, self-energized and long-life renewable source is the optimum solution for unmanned sensor network applications. However, single renewable power source can be easily affected by ambient environment, which influences stability of the system. In this work, a hybrid power system consists of a solar panel, a vibration energy harvester and a lithium battery is demonstrated. The system is able to harvest multiple types of ambient energy, which extends its applicability and feasibility. Experiments have been conducted to verify performance of the system.

Kinematic anharmonicity of internal rotation of molecules

International Nuclear Information System (INIS)

Bataev, V.A.; Pupyshev, V.I.; Godunov, I.A.

2017-01-01

The methods of analysis the strongly coupled vibrations are proposed for a number of molecules of aromatic and heterocyclic carbonyl (and some others) compounds. The qualitative principles are formulated for molecular systems with a significant kinematic anharmonicity.

La Seguridad Energética y la Estrategia Global de Seguridad de la Unión Europea

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Ruben Herrero

2016-10-01

Full Text Available El presente artículo plantea una definición ampliada del concepto de seguridad energética, yendo más allá del concepto clásico establecido por la Agencia Internacional de la Energía, incorporando cuestiones relativas a la eficiencia energética, la aceptabilidad del modelo energético y los retos que impone el cambio climático, pero sin perder de perspectiva las exigencias y las dinámicas competitivas económicas globales. Sobre la base de este concepto ampliado, se examina la evolución de la seguridad energética en el marco de la Unión Europea, con una atención particular a cómo se concibe la seguridad energética en la Estrategia Global de Seguridad de 2016.

Time-resolved spectroscopy defines perturbation in molecules

International Nuclear Information System (INIS)

Ahmed, K.

1998-01-01

Time-resolved LIF spectroscopy is employed in order to investigate perturbations in different excited electronic state of alkali molecules. Dunham Coefficients are used to search the selected excited ro-vibrational level, which is overlap with the other nearby excited states. Lifetime measurement has been performed of more than 50 ro-vibrational levels. Out of these 25 levels were observed drastically different lifetimes from the other unperturbed levels. In this report, influence of different perturbations on this anomalous behavior is investigated and discussed. (author)

Iluminación con Energía Solar Fotovoltaica para Autoservicios en Bogotá

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Wilmar Giovani Santamaría

2015-07-01

Full Text Available Este artículo presenta un estudio técnico y económico sobre el uso de energía fotovoltaica para iluminación en dos (2 autoservicios en la ciudad de Bogotá. Se analizan diferentes aspectos a tener en cuenta, como la radiación solar mínima sobre el área considerada y los consumos en iluminación con energía convencional. Se estima que, al realizar el cambio de iluminación de bombillos fluorescentes a bombillos LED y establecer como fuente primaria las baterías previamente alimentadas con energía fotovoltaica, se reduce el consumo de energía eléctrica de manera considerable en iluminación. Con esta hipótesis, se plantean tres opciones de sistemas fotovoltaicos autónomos para cada uno de los autoservicios con todos los elementos necesarios para el mejor funcionamiento, el estudio económico de cada opción y un estimativo del ahorro energético.

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.

Nanostructure sensor of presence and concentration of a target molecule

Science.gov (United States)

Schipper, John F. (Inventor)

2009-01-01

Method and system (i) to determine when a selected target molecule is present or absent in a fluid, (2) to estimate concentration of the target molecule in the fluid and (3) estimate possible presence of a second (different) target molecule in the fluid, by analyzing differences in resonant frequencies of vibration of a thin beam suspended in the fluid, after the fluid has moved across the beam.

Single Molecule Raman Detection of Enkephalin on Silver Colloidal Particles

DEFF Research Database (Denmark)

Kneipp, Katrin; Kneipp, Holger; Abdali, Salim

2004-01-01

the Raman signal the enkephalin molecules have been attached to silver colloidal cluster structures. The experiments demonstrate that the SERS signal of the strongly enhanced ring breathing vibration of phenylalanine at 1000 cm-1 can be used as “intrinsic marker” for detecting a single enkephalin molecule...... and for monitoring its diffusion on the surface of the silver colloidal cluster without using a specific label molecule....

Quasiclassical R-matrix theory of inelastic processes in collisions of electrons with HCl molecules

International Nuclear Information System (INIS)

Fabrikant, I.I.

1991-01-01

The R-matrix theory for the vibrational excitation and dissociative attachment in e-HCl collisions is developed. Only one pole in the R-matrix expansion is included. This allows for making a connection between the R-matrix and the nonlocal-complex-potential theories, and for obtaining the expression for the dissociative-attachment cross section without using the R-matrix radius in the internuclear coordinate. All matrix elements in the equation for the vibrational-excitation and dissociative-attachment amplitudes are calculated using the quasiclassical approach. We study how the results depend on the number of vibrational levels of the neutral molecule included in the theory and show how to exclude the vibrational continuum by a modification of the nonlocal-complex potential. The results for the vibrational-excitation cross sections are extremely sensitive to the behavior of the R-matrix potential curve near the point of crossing this curve with the potential curve of the neutral molecule. Particularly in some cases the cross section at the threshold peak exhibits the boomerang oscillations earlier found for HCl by Domcke [in Aspects of Electron-Molecule Scattering and Photoionization, edited by A. Herzenberg (AIP, New Haven, 1989), p. 169]. The dissociative-attachment cross sections are in reasonable agreement with experiment and with other theories

Three-dimensional analytic probabilities of coupled vibrational-rotational-translational energy transfer for DSMC modeling of nonequilibrium flows

International Nuclear Information System (INIS)

Adamovich, Igor V.

2014-01-01

A three-dimensional, nonperturbative, semiclassical analytic model of vibrational energy transfer in collisions between a rotating diatomic molecule and an atom, and between two rotating diatomic molecules (Forced Harmonic Oscillator–Free Rotation model) has been extended to incorporate rotational relaxation and coupling between vibrational, translational, and rotational energy transfer. The model is based on analysis of semiclassical trajectories of rotating molecules interacting by a repulsive exponential atom-to-atom potential. The model predictions are compared with the results of three-dimensional close-coupled semiclassical trajectory calculations using the same potential energy surface. The comparison demonstrates good agreement between analytic and numerical probabilities of rotational and vibrational energy transfer processes, over a wide range of total collision energies, rotational energies, and impact parameter. The model predicts probabilities of single-quantum and multi-quantum vibrational-rotational transitions and is applicable up to very high collision energies and quantum numbers. Closed-form analytic expressions for these transition probabilities lend themselves to straightforward incorporation into DSMC nonequilibrium flow codes

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.

Perspectivas del potencial energético de la biomasa en el marco global y latinoamericano

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Julián Rodrigo Quintero González

2015-06-01

Full Text Available El calentamiento global y los cambios climáticos que éste conlleva han fomentado desde hace algunos años la exploración de otros tipos de obtención energética para disminuir el uso del combustible fósil, siendo éste último uno de los principales causantes de dicho problema ambiental. El presente artículo expone algunas investigaciones recientes sobre la bioenergía u obtención de energía a partir de biomasa, considerada como energía limpia. Se abarcan temáticas como la bioenergía y sus posibilidades desde el punto de vista energético, teniendo en cuenta las expectativas de producción según su potencial o productividad energética, además del aporte que este tipo de tecnología hace a la disminución de la huella ecológica.

Estimación del potencial de energías renovables en el estado de Sonora

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Jorge Luis Taddei Bringas

2016-06-01

Full Text Available La etapa de uso de combustibles fósiles está llegando a su fin, debido principalmente a la escasez y problemas de contaminación que originan. En la actualidad existe una marcada tendencia en aprovechar las fuentes renovables de energía, por su bajo impacto ambiental y menor emisión de gases de efecto invernadero (GEI, lo cual contribuye a independizar las políticas energéticas locales de las del mercado global, basadas en la supremacía petrolera. Para obtener el mayor provecho de las energías renovables, es importante determinar el potencial de los distintos recursos energéticos existentes en una región. En este trabajo se presenta una relación del potencial para explotar energías renovables en el estado de Sonora, México, como un paso previo para establecer acciones y políticas que busquen su posible utilización a gran escala.

Dynamics of photoprocesses induced by femtosecond infrared radiation in free molecules and clusters of iron pentacarbonyl

International Nuclear Information System (INIS)

Kompanets, V. O.; Lokhman, V. N.; Poydashev, D. G.; Chekalin, S. V.; Ryabov, E. A.

2016-01-01

The dynamics of photoprocesses induced by femtosecond infrared radiation in free Fe(CO) 5 molecules and their clusters owing to the resonant excitation of vibrations of CO bonds in the 5-μm range has been studied. The technique of infrared excitation and photoionization probing (λ = 400 nm) by femtosecond pulses has been used in combination with time-of-flight mass spectrometry. It has been found that an infrared pulse selectively excites vibrations of CO bonds in free molecules, which results in a decrease in the yield of the Fe(CO) 5 + molecular ion. Subsequent relaxation processes have been analyzed and the results have been interpreted. The time of the energy transfer from excited vibrations to other vibrations of the molecule owing to intramolecular relaxation has been measured. The dynamics of dissociation of [Fe(CO) 5 ] n clusters irradiated by femtosecond infrared radiation has been studied. The time dependence of the yield of free molecules has been measured under different infrared laser excitation conditions. We have proposed a model that well describes the results of the experiment and makes it possible, in particular, to calculate the profile of variation of the temperature of clusters within the “evaporation ensemble” concept. The intramolecular and intracluster vibrational relaxation rates in [Fe(CO) 5 ] n clusters have been estimated.

Energizing porters by proton-motive force.

Science.gov (United States)

Nelson, N

1994-11-01

It is generally accepted that the chemistry of water was the most crucial determinant in shaping life on earth. Among the more important chemical features of water is its dissociation into protons and hydroxyl ions. The presence of relatively high proton concentrations in the ambient solution resulted in the evolution of proton pumps during the dawn of life on earth. These proton pumps maintained neutral pH inside the cells and generated electrochemical gradients of protons (proton-motive force) across their membranes. The existence of proton-motive force enabled the evolution of porters driven by it that are most probably among the more primitive porters in the world. The directionality of the substrate transport by the porters could be to both sides of the membranes because they can serve as proton symporters or antiporters. One of the most important subjects of this meeting is the mechanism by which proton-motive and other ion-motive forces drive the transport processes through porters. Is there a common mechanism of action for all proton-driven porters? Is there some common partial reaction by which we can identify the way that porters are energized by proton-motive force? Is there a common coupling between proton movement and uptake or secretion of certain molecules? Even a partial answer to one of these questions would advance our knowledge... or confusion. As my mentor Efraim Racker used to say: 'If you are not totally confused you do not understand the issue'.

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

DFT simulations and vibrational spectra of 2-amino-2-methyl-1,3-propanediol

Science.gov (United States)

Renuga Devi, T. S.; Sharmi kumar, J.; Ramkumaar, G. R.

2014-12-01

The FTIR and FT-Raman spectra of 2-amino-2-methyl-1,3-propanediol were recorded in the regions 4000-400 cm-1 and 4000-50 cm-1 respectively. The structural and spectroscopic data of the molecule in the ground state were calculated using Hartee-Fock and density functional method (B3LYP) with the augmented-correlation consistent-polarized valence double zeta (aug-cc-pVDZ) basis set. The most stable conformer was optimized and the structural and vibrational parameters were determined based on this. The complete assignments were performed on the basis of the Potential Energy Distribution (PED) of the vibrational modes, calculated using Vibrational Energy Distribution Analysis (VEDA) 4 program. With the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. Thermodynamic properties and Mulliken charges were calculated using both Hartee-Fock and density functional method using the aug-cc-pVDZ basis set and compared. The calculated HOMO-LUMO energy gap revealed that charge transfer occurs within the molecule. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-Independent Atomic Orbital (GIAO) method and were compared with experimental results.

Atom-molecule dark states in a Bose-Einstein condensate

International Nuclear Information System (INIS)

Winkler, K.; Thalhammer, G.; Theis, M.; Ritsch, H.; Grimm, R.

2005-01-01

Full text: We have created a dark quantum superposition state of a Rb Bose-Einstein condensate (BEC) and a degenerate gas of Rb 2 ground state molecules in a specific ro-vibrational state using two-color photoassociation. We infer the presence of this coherent atom-molecule gas from a strong resonant suppression of photoassociation loss. In our experiment the maximal molecule population in the dark state is limited to about 100 Rb 2 molecules due to laser induced decay. The experimental findings can be well described by a simple three mode model. (author)

Two-dimensional vibrational-electronic spectroscopy

Science.gov (United States)

Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.; Khalil, Munira

2015-10-01

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (νCN) and either a ligand-to-metal charge transfer transition ([FeIII(CN)6]3- dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN)5FeIICNRuIII(NH3)5]- dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific νCN modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a wide range of complex molecular, material, and biological systems.

Two-dimensional vibrational-electronic spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M.; Khalil, Munira, E-mail: mkhalil@uw.edu [Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195 (United States)

2015-10-21

Two-dimensional vibrational-electronic (2D VE) spectroscopy is a femtosecond Fourier transform (FT) third-order nonlinear technique that creates a link between existing 2D FT spectroscopies in the vibrational and electronic regions of the spectrum. 2D VE spectroscopy enables a direct measurement of infrared (IR) and electronic dipole moment cross terms by utilizing mid-IR pump and optical probe fields that are resonant with vibrational and electronic transitions, respectively, in a sample of interest. We detail this newly developed 2D VE spectroscopy experiment and outline the information contained in a 2D VE spectrum. We then use this technique and its single-pump counterpart (1D VE) to probe the vibrational-electronic couplings between high frequency cyanide stretching vibrations (ν{sub CN}) and either a ligand-to-metal charge transfer transition ([Fe{sup III}(CN){sub 6}]{sup 3−} dissolved in formamide) or a metal-to-metal charge transfer (MMCT) transition ([(CN){sub 5}Fe{sup II}CNRu{sup III}(NH{sub 3}){sub 5}]{sup −} dissolved in formamide). The 2D VE spectra of both molecules reveal peaks resulting from coupled high- and low-frequency vibrational modes to the charge transfer transition. The time-evolving amplitudes and positions of the peaks in the 2D VE spectra report on coherent and incoherent vibrational energy transfer dynamics among the coupled vibrational modes and the charge transfer transition. The selectivity of 2D VE spectroscopy to vibronic processes is evidenced from the selective coupling of specific ν{sub CN} modes to the MMCT transition in the mixed valence complex. The lineshapes in 2D VE spectra report on the correlation of the frequency fluctuations between the coupled vibrational and electronic frequencies in the mixed valence complex which has a time scale of 1 ps. The details and results of this study confirm the versatility of 2D VE spectroscopy and its applicability to probe how vibrations modulate charge and energy transfer in a

[Research on the emission spectrum of NO molecule's γ-band system by corona discharge].

Science.gov (United States)

Zhai, Xiao-dong; Ding, Yan-jun; Peng, Zhi-min; Luo, Rui

2012-05-01

The optical emission spectrum of the gamma-band system of NO molecule, A2 sigma+ --> X2 pi(r), has been analyzed and calculated based on the energy structure of NO molecule' doublet states. By employing the theory of diatomic molecular Spectra, some key parameters of equations for the radiative transition intensity were evaluated theoretically, including the potentials of the doublet states of NO molecule's upper and lower energy levels, the electronic transition moments calculated by using r-centroid approximation method, and the Einstein coefficient of different vibrational and rotational levels. The simulated spectrum of the gamma-band system was calculated as a function of different vibrational and rotational temperature. Compared to the theoretical spectroscopy, the measured results were achieved from corona discharge experiments of NO and N2. The vibrational and rotational temperatures were determined approximately by fitting the measured spectral intensities with the calculated ones.

Large Amplitude Motions in Polyatomic Molecule Spectra: Intramolecular Vibrational Redistribution and Isomerization

National Research Council Canada - National Science Library

Field, Robert

1997-01-01

Through Stimulated Emission Pumping (SEP) studies of highly excited vibrational levels of the electronic ground state of HCP, the spectroscopic signatures of bond breaking isomer/atom (HCP right arrow HPC...

Electron-vibron coupling effects on electron transport via a single-molecule magnet

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McCaskey, Alexander; Yamamoto, Yoh; Warnock, Michael; Burzurí, Enrique; van der Zant, Herre S. J.; Park, Kyungwha

2015-03-01

We investigate how the electron-vibron coupling influences electron transport via an anisotropic magnetic molecule, such as a single-molecule magnet (SMM) Fe4, by using a model Hamiltonian with parameter values obtained from density-functional theory (DFT). The magnetic anisotropy parameters, vibrational energies, and electron-vibron coupling strengths of the Fe4 are computed using DFT. A giant spin model is applied to the Fe4 with only two charge states, specifically a neutral state with a total spin S =5 and a singly charged state with S =9 /2 , which is consistent with our DFT result and experiments on Fe4 single-molecule transistors. In sequential electron tunneling, we find that the magnetic anisotropy gives rise to new features in the conductance peaks arising from vibrational excitations. In particular, the peak height shows a strong, unusual dependence on the direction as well as magnitude of applied B field. The magnetic anisotropy also introduces vibrational satellite peaks whose position and height are modified with the direction and magnitude of applied B field. Furthermore, when multiple vibrational modes with considerable electron-vibron coupling have energies close to one another, a low-bias current is suppressed, independently of gate voltage and applied B field, although that is not the case for a single mode with a similar electron-vibron coupling. In the former case, the conductance peaks reveal a stronger B -field dependence than in the latter case. The new features appear because the magnetic anisotropy barrier is of the same order of magnitude as the energies of vibrational modes with significant electron-vibron coupling. Our findings clearly show the interesting interplay between magnetic anisotropy and electron-vibron coupling in electron transport via the Fe4. Similar behavior can be observed in transport via other anisotropic magnetic molecules.

Coherent control of the formation of cold heteronuclear molecules by photoassociation

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de Lima, Emanuel F.

2017-01-01

We consider the formation of cold diatomic molecules in the electronic ground state by photoassociation of atoms of dissimilar species. A combination of two transition pathways from the free colliding pair of atoms to a bound vibrational level of the electronic molecular ground state is envisioned. The first pathway consists of a pump-dump scheme with two time-delayed laser pulses in the near-infrared frequency domain. The pump pulse drives the transition to a bound vibrational level of an excited electronic state, while the dump pulse transfers the population to a bound vibrational level of the electronic ground state. The second pathway takes advantage of the existing permanent dipole moment and employs a single pulse in the far-infrared domain to drive the transition from the unbound atoms directly to a bound vibrational level in the electronic ground state. We show that this scheme offers the possibility to coherently control the photoassociation yield by manipulating the relative phase and timing of the pulses. The photoassociation mechanism is illustrated for the formation of cold LiCs molecules.

Energía de oleaje en la isla de Tenerife

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Imaz Gómez, Mario

2016-01-01

El objeto de este proyecto es realizar todos los estudios necesarios para la construcción de la primera fase de un parque de dispositivos de extracción de energía undimotriz que permita obtener información fiable y necesaria sobre el comportamiento de los dispositivos en grupo y poder ver si el rendimiento es el esperado para posteriormente realizar las otras dos fases con el fin de abastecer a la ciudad de Puerto de la Cruz, situada en el norte de la isla de Tenerife. Actualmente las energía...

Non-linear vibrational modes in biomolecules: A periodic orbits description

International Nuclear Information System (INIS)

Kampanarakis, Alexandros; Farantos, Stavros C.; Daskalakis, Vangelis; Varotsis, Constantinos

2012-01-01

Graphical abstract: Vibrational frequency shifts in Fe IV = O species of the active site of cytochrome c oxidase are attributed to changes in the surrounding Coulomb field. Periodic orbits analysis assists to find the most anharmonic modes in model biomolecules. Highlights: ► Periodic orbits are extended to multidimensional potentials of biomolecules. ► Highly anharmonic vibrational modes and center-saddle bifurcations are detected. ► Vibrational frequencies shifts in Oxoferryl species of CcO are observed. - Abstract: The vibrational harmonic normal modes of a molecule, which are valid at energies close to an equilibrium point (a minimum, maximum or saddle of the potential energy surface), are extended by periodic orbits to high energies where anharmonicity and coupling of the degrees of freedom are significant. In this way the assignment of the spectra, and thus the extraction of dynamics in highly excited molecules, can be obtained. New vibrational modes emanating from bifurcations of periodic orbits and long living localized trajectories signal the birth and localization of new quantum states. In this article we review and further study non-linear vibrational modes for model biomolecules such as alanine dipeptide and the active site in the oxoferryl oxidation state of the enzyme cytochrome c oxidase. We locate periodic orbits which exhibit high anhamonicity and lead to center-saddle bifurcations. These modes are associated to an isomerization process in alanine dipeptide and to frequency shifts in the oxoferryl observed by modifying the Coulomb field around the Imidazole–Fe IV = O species.

Eficiencia energética en el sector residencial de la ciudad de Cuenca, Ecuador

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Baquero Larriva, María Teresa; Quesada Molina, Juan Felipe

2016-01-01

El objetivo de la presente investigación fue determinar en qué medida se puede reducir el consumo de energía en el sector residencial de la ciudad de Cuenca, manteniendo óptimas condiciones de confort. El estudio se centra en la definición de indicadores de eficiencia energética para la vivienda, mediante la determinación de la demanda de energía y la definición de los factores de mayor consumo, usando un enfoque cualitativo y cuantitativo. Se realizaron encuestas en 280 viviendas del sector ...

Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

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Sert, Y.; Ucun, F.

2013-08-01

In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.

Anharmonic Vibrational Spectroscopy on Metal Transition Complexes

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Latouche, Camille; Bloino, Julien; Barone, Vincenzo

2014-06-01

Advances in hardware performance and the availability of efficient and reliable computational models have made possible the application of computational spectroscopy to ever larger molecular systems. The systematic interpretation of experimental data and the full characterization of complex molecules can then be facilitated. Focusing on vibrational spectroscopy, several approaches have been proposed to simulate spectra beyond the double harmonic approximation, so that more details become available. However, a routine use of such tools requires the preliminary definition of a valid protocol with the most appropriate combination of electronic structure and nuclear calculation models. Several benchmark of anharmonic calculations frequency have been realized on organic molecules. Nevertheless, benchmarks of organometallics or inorganic metal complexes at this level are strongly lacking despite the interest of these systems due to their strong emission and vibrational properties. Herein we report the benchmark study realized with anharmonic calculations on simple metal complexes, along with some pilot applications on systems of direct technological or biological interest.

Evaluación del potencial energético del oleaje en la costa sur del Golfo de México

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Alejandro González-Carrillo

2015-01-01

Full Text Available Hallar nuevas fuentes de energía es uno de los retos que trajo consigo el siglo XXI. En este tr abajo se hace un análisis sobre la energía de las olas, la cual presenta varia s ventajas significativas con r especto a otras fuentes de energ ías basadas en combustibles fós iles e, inclusive, otras fuentes renovables de energía. De entre estas ventajas de stacan el bajo impacto ambiental y su alta densidad energética, respectivamente. La energía de las olas del mar se considera ca da vez en más países como un recurso renovable importante y sob re todo prometedor. El objetivo de este trabajo es la evaluación del po tencial energético de las olas en la costa sur del Golfo de Méx ico; en él se observó el comportamiento del olea je y se obtuvo que la potenci a media anual disponible es de 55.91 W/m. Adicionalmente, se de staca el comportamiento estacional de las olas en la región; pues, en es te punto, la estación más energética es otoño y la menos energé tica es primavera, lo cual difiere de la tendencia mundial, en la que i nvierno y verano son la más y la menos energética, respectivamente.

Implicaciones ambientales de las tecnologías de energía renovable

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Jan Mahirt-Smith

2011-12-01

Full Text Available Las tecnologías de energía renovable como la eólica, la solar y la biomasa, hacen un uso del suelo más intenso que las de combustibles fósiles tradicionales y, geográficamente, sus implicaciones ambientales son más heterogéneas, por lo que presentan un gran desafío para las técnicas de evaluación de su ciclo de vida. Este trabajo presenta los resultados de una investigación bibliográfica alrededor de los siguientes temas: 1 cambios en el uso del suelo debido a la mayor producción de energía renovable; 2 impactos del uso de suelo; 3 variabilidad geográfica en el inventario de datos; y 4 efectos de la distribución de energía. Además, se revisa el grado de investigación que actualmente se aplica acerca de las tecnologías de energía renovable en campos como el eólico, el solar y la bioenergía y en la evaluación del ciclo de vida en general.

Actividad económica, consumo final de energía y requerimientos de energía primaria en Cataluña, 1990-2005. Análisis mediante el uso de los balances energéticos desde una perspectiva input-output

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Jordi Roca Jusmet; Vicent Alcántara Escolano; Emilio Padilla Rosa

2007-01-01

Este trabajo analiza la evolución de los consumos finales de energía en Cataluña durante el periodo 1990-2005. En conjunto, los consumos finales de energía crecen por encima del crecimiento del PIB en términos reales. La disponibilidad actual de datos permite una desagregación en cinco actividades: sector primario; sector industrial; sector servicios; transporte; y sector doméstico. Los aumentos relativos más importantes se dan en los sectores servicios, doméstico y transporte. Es esta última...

Radiation signatures from a locally energized flaring loop

International Nuclear Information System (INIS)

Emslie, A.G.; Vlahos, L.; and Institute for Plasma Research, Stanford University)

1980-01-01

We calculate the radiation signatures from a locally energized solar flare loop, at a variety of wavelengths. Our calculations depend strongly on the physical properties of the energy release mechanism which we qualitatively discuss

Formation of ultracold NaRb Feshbach molecules

International Nuclear Information System (INIS)

Wang, Fudong; He, Xiaodong; Li, Xiaoke; Zhu, Bing; Chen, Jun; Wang, Dajun

2015-01-01

We report the creation of ultracold bosonic 23 Na 87 Rb Feshbach molecules via magneto-association. By ramping the magnetic field across an interspecies Feshbach resonance (FR), at least 4000 molecules can be produced out of the near degenerate ultracold mixture. Fast loss due to inelastic atom–molecule collisions is observed, which limits the pure molecule number, after residual atoms removal, to 1700. The pure molecule sample can live for 21.8(8) ms in the optical trap, long enough for future molecular spectroscopy studies toward coherently transferring to the singlet ro-vibrational ground state, where these molecules are stable against chemical reaction and have a permanent electric dipole moment of 3.3 Debye. We have also measured the Feshbach molecule’s binding energy near the FR by the oscillating magnetic field method and found these molecules have a large closed-channel fraction. (paper)

Variaciones de voltaje: Mala calidad de la energía

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Norberto Rodríguez Barallobre

2011-02-01

Full Text Available Este es el primero de una serie de artículos encaminados a tratar la creciente problemática de la calidadde la energía en las instalaciones industriales debida al incremento del uso de la electrónica y suscomponentes contaminantes de la energía eléctrica entendida como el producto de la onda de corriente yla de voltaje. Además, se ofrece un procedimiento para estimar el costo de las pérdidas técnicas ytecnológicas por concepto de una mala calidad de la energía así como, algunas recomendaciones paramitigar estas pérdidas millonarias en el sector industrial.  This is a first of a series of papers toward to treat the power quality growing problematical in industrialinstallations networks, due to increasing use of electronic and its polluting components, learned as aproduct of the current and voltage wave, Also is offered a procedure to estimate the technical andtechnological losses cost due to the low quality energy, some recommendations to mitigate this millonairelosses in the industrial sector

El desarrollo de las energías renovables y el paisaje: algunas bases para la implementación de la Convención Europea del Paisaje en la Política energética española

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Marina Frolova

2008-01-01

Full Text Available Desde el inicio del proceso de reforma de la política energética de la Unión Europea, los paisajes emergentes a partir de generación de electricidad con energías renovables suscitan un interés creciente. España se caracteriza por una implantación muy exitosa de las políticas europeas en materia de energías renovables. Sin embargo, la proliferación de aerogeneradores y placas fotovoltaicas en espacios agrícolas o improductivos conlleva la destrucción de numerosos paisajes muy valiosos. Por lo que la nueva sensibilidad hacia los paisajes se está convirtiendo en el mayor obstáculo para el desarrollo de las energías renovables. El objetivo de este artículo es explorar en la relación que se establece entre la implantación de las energías renovables y la evolución de las políticas paisajísticas. Para ello, se analiza el desarrollo que han experimentado las políticas de energías renovables en Europa y en España; se estudian las nuevas formas democráticas de gestión del territorio que plantea la Convención Europea del Paisaje. Por último, se tratan determinados temas de la inclusión del paisaje en las políticas de energías renovables en España, comentando algunos ejemplos en los que se detectan nuevas estrategias en la implantación de proyectos de energías renovables que pueden reducir los impactos sobre el paisaje.

Importancia de la energía para el crecimiento económico de México

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Flory A. Dieck Assad

2014-01-01

Full Text Available Esta investigación analiza la productividad agregada de la mano de obra y del capital en México entre los años 1993 y 2013, con el fin de identificar las variables que influyen en su comportamiento, especialmente la energía. Esto se lleva a cabo mediante una función de producción agregada que logra identificar la influencia del acervo utilizado de capital, el trabajo remunerado, los cambios tecnológicos y la energía sobre la productividad agregada real promedio de la mano de obra y el capital y, por ende, del crecimiento potencial del PIB (producto interno bruto. Asimismo, se introduce el tema de precios de la energía, identificando su impacto directo en el uso de energía y el indirecto en la productividad y el crecimiento económico. Este análisis culmina con la definición de las perspectivas de la Reforma energética a la luz de los resultados de esta investigación, vislumbrando los desafíos y retos futuros.

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.

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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.

Kinetics and dynamics of near-resonant vibrational energy transfer in gas ensembles of atmospheric interest

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McCaffery, Anthony J.

2018-03-01

This study of near-resonant, vibration-vibration (V-V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117, 503 (doi:10.1063/1.1489998)) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V-V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N2 in H2, O2 and N2 initially in their ground states. This article is part of the theme issue `Modern theoretical chemistry'.

Energía eólica en Argentina : un análisis económico del derecho

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Cecilia Giralt

2013-10-01

Full Text Available El abastecimiento energético con base en fuentes no renovables es un tema altamente estratégico en las agendas de los Estados. El petróleo se está agotando y probablemente las existencias comprobadas no alcanzarán para abastecer el consumo mundial, provocando una serie de impactos sociopolíticos y económicos a nivel global. Esto ha llevado a los gobiernos a replantear sus matrices energéticas, apostando a las energías renovables como un camino posible para lograr una mayor autonomía energética. La Argentina, con una matriz energética desbalanceada e hidrocarburo-dependiente, se ha visto empujada también a reformular su horizonte energético a partir de fuentes renovables para lograr una mayor independencia del recurso fósil. Los marcos regulatorios utilizados para este cambio son el objeto de análisis de este artículo, el cual también intenta contribuir con algunas recomendaciones para un futuro muy cercano.

Problemas institucionales de las energías renovables en México

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Samuel Brugger; Ma. Elena Nancy Dávila Moreno; Manuel Francisco Llamas Galván

2011-01-01

Este ensayo trata de explicar los problemas institucionales y jurídicos que han limitado el aprovechamiento de dichas energías alternativas. El trabajo presenta la situación actual de México; después analiza el potencial que tiene el país. De ahí se pasa al estudio de la problemática institucional y jurídica que no ha logrado fomentar la promoción de energías renovables en México.

Problemas institucionales de las energías renovables en México

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Samuel Brugger

2011-09-01

Full Text Available Este ensayo trata de explicar los problemas institucionales y jurídicos que han limitado el aprovechamiento de dichas energías alternativas. El trabajo presenta la situación actual de México; después analiza el potencial que tiene el país. De ahí se pasa al estudio de la problemática institucional y jurídica que no ha logrado fomentar la promoción de energías renovables en México.

En cumplimiento con la orden ejecutiva del presidente Trump sobre la Independencia Energética

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Acciones reglamentarias tomadas por la EPA, incluyendo audiencias públicas, para implementar la Orden Ejecutiva sobre la Independencia Energética y la propuesta derogación del Plan de Energía Limpia.

Herbal Energizers: Speed By Any Other Name.

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Jenkins, Andrew P.

This guide focuses on over-the-counter (OTC) stimulants sold to high school aged athletes and dieters as "herbal energizers," food supplements, and fatigue reducers. While advertising often makes them appear healthful and harmless, all of these stimulants belong in the class "sympathomimetic amines," so called because they…

Perspectivas de la situación energética mundial. Las oportunidades para Colombia

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Arturo Infante Villarreal

2007-01-01

Casi la cuarta parte de la energía que consume Estados Unidos proviene de petróleo importado y sólo el 6% se origina en fuentes renovables, aunque el país produce 20% de la polución ambiental mundial y tiene sólo 4% de la población total. Los biocombustibles son una fuente potencial de energía renovable para Estados Unidos, y el resto del mundo, porque tienen un balance energético y ambiental bastante favorable. Si las condiciones de precios son adecuadas para los productores de las materias ...

Asturias en el sistema energético: del nacionalismo a la globalización

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Maurín Álvarez, Manuel

2011-01-01

Con una demanda energética regional estancada y al mismo tiempo en que se clausuran las últimas explotaciones mineras, principales proveedoras de materias primas energéticas autóctonas, Asturias se aventura a la construcción de infraestructuras de generación y transporte que permitirían duplicar en los próximos años una producción eléctrica que ya es excedentaria. La región se convierte así en una especie de «vientre de alquiler» energético, especializada en generar, con materias primas impor...

Mejora de la eficiencia energética en una vivienda

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Díaz Oliva, Marc

2013-01-01

El objetivo de este proyecto es la mejora de la eficiencia energética de la vivienda este objetivo me viene por una estancia en Alemania donde todas las viviendas están concebidas para obtener la máxima eficiencia y por consiguiente ahorro una de las cosas que más me llamo la atención fue la implantación de energías renovables ya que las horas de luz son menores a las obtenidas en España por este motivo quise comprobar cuanto se podía mejorar la eficiencia en mi vivienda y s...

Cómo producen energía las células

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Carlos Alberto Ordoñez

2014-01-01

El adenosín trifosfato (ATP), es la moneda energética de los seres vivos. Para poder ser sintetizado, los organismos requieren oxidar los sustratos energéticos de la dieta, proteínas, grasas y carbohidratos. Inicialmente estas sustancias tienen vías metabólicas separadas hasta alcanzar en su degradación un metabolito común que es el acetil CoA. A partir de este punto entran al ciclo de Krebs, con producción de CO2 e hidrogeniones, estos últimos se transportan por óxido reducción a la cadena r...

Infrared spectroscopy of flavones and flavonols. Reexamination of the hydroxyl and carbonyl vibrations in relation to the interactions of flavonoids with membrane lipids

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Baranović, Goran; Šegota, Suzana

2018-03-01

Detailed vibrational assignments for twelve flavonoids (seven flavones (flavone, 3- and 5-hydroxyflavone, chrysin, apigenin, fisetin and luteolin) and five flavonols (galangin, kaempferol, quercetin, morin and myricetin)) have been made based on own and reported experimental data and calculations at the B3LYP/6-31 + G(d,p) level of theory. All the molecules are treated in a uniform way by using the same set of redundancy-free set of internal coordinates. A generalized harmonic mode mixing is used to corroborate the vibrational characteristics of this important class of molecules. Each flavonoid molecule can be treated from the vibrational point of view as made of relatively weakly coupled chromone and phenyl part. It has been shown that the strongest band around 1600 cm- 1 need not be attributable to the Cdbnd O stretching. The way the vibrations of any of the hydroxyl groups are mixed with ring vibrations and vibrations of other neighboring hydroxyl groups is rather involved. This imposes severe limitations on any attempt to describe normal modes of a flavonol in terms of hydroxyl or carbonyl group vibrations. The role of water molecules in the appearance of flavonoid IR spectra is emphasized. Knowing for the great affinity of phosphate groups in lipids towards water, the immediate consequence is a reasonable assumption that flavonoid lipid interactions is mediated by water.

Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule.

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Taşal, Erol; Kumalar, Mustafa

2012-09-01

In this work, the experimental and theoretical spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule (abbreviated as 5CMOT) are studied. The molecular geometry and vibrational frequencies are calculated in the ground state of molecule using ab initio Hartree-Fock (HF) and Density Function Theory (DFT) methods with 6-311++G(d,p), 6-31G++(d,p), 6-31G(d,p), 6-31G(d) and 6-31G basis sets. Three staggered stable conformers were observed on the torsional potential energy surfaces. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The theoretical results showed an excellent agreement with the experimental values. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2012 Elsevier B.V. All rights reserved.

Estudio de la energía y el medio ambiente: una propuesta didáctica computarizada

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Edwin Francisco Bonza Camargo

2009-09-01

Full Text Available El objetivo de este proyecto es desarrollar un material educativo computarizado, MEC, para la enseñanza de la energía; contribuyendo de esta manera a solucionar una de las grandes falencias del sistema educativo colombiano: la falta de material didáctico en las aulas de las escuelas y colegios. Además, con la aplicación de este material se aporta a la creación de conciencia en la población escolar hacia un uso más racional de la energía en pro del medio ambiente. El software se diseñó con base en el manejo de lecturas, imágenes, sonidos, videos y animaciones que permiten al estudiante aprender y conceptuar con mayor facilidad sobre un tema tan importante como lo es el de los recursos energéticos renovables y no renovables, abarcando temas tan importantes como la energía solar térmica, que es una posible solución a la crisis energética que se avecina. También, resalta la importancia que tiene la búsqueda de nuevas fuentes de energía que no degraden el medio ambiente.

Optimized geometry, vibration (IR and Raman spectra and nonlinear optical activity of p-nitroanilinium perchlorate molecule: A theoretical study

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Tamer Ömer

2016-03-01

Full Text Available The molecular modeling of p-nitroanilinium perchlorate molecule was carried out by using B3LYP and HSEH1PBE levels of density functional theory (DFT. The IR and Raman spectra were simulated and the assignments of vibrational modes were performed on the basis of relative contribution of various internal co-ordinates. NBO analysis was performed to demonstrate charge transfer, conjugative interactions and the formation of intramolecular hydrogen bonding interactions within PNAPC. Obtained large dipole moment values showed that PNAPC is a highly polarizable complex, and the charge transfer occurs within PNAPC. Hydrogen bonding and charge transfer interactions were also displayed by small HOMO-LUMO gap and molecular electrostatic potential (MEP surface. The strong evidences that the material can be used as an efficient nonlinear optical (NLO material of PNAPC were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.

Development of high electrical resistance persistent current switch for high speed energization system

International Nuclear Information System (INIS)

Jizo, Y.; Furuta, Y.; Nakashima, H.

1986-01-01

Japanese National Railways is now developing a superconducting magnetically-levitated train system. A persistent current switch is incorporated in the super-conducting magnet used in the magnetically-levitated train. In recent years, the switch has been required to have higher electrical resistance during its off-state in order to realize the high speed energization/de-energization system of the superconducting magnets. The system aims to decrease evaporation volume of liquid helium during the energization/de-energization of the magnet, by means of energizing the superconducting magnet with high current increasing/decreasing rate. Consequently, it would be possible to decrease the dependence of the on-board magnet system upon the ground cooling system. Through the development of a stable superconductive wire material and a coil structure for the persistent current switch using many small model switches which were produced in order to improve their current carrying capacities, the authors have succeeded in manufacturing the high electrical resistance persistent current switch whose electrical resistance was 5 ohms. The switch, of cylindrical shape, has a diameter of about 100mm, a length of about 100mm. These 5 ohm PCSs are now functioning in stable conditions being incorporated in the superconducting magnets of No.2 vehicle of MLU001 at the JNR's Miyazaki test track. Further, the authors are now developing the PCS of still higher resistance values, such as 50 ohms, through studies for stabilization in structural aspects of the winding and obtaining results therefrom

Gas exchange and leaf contents in bell pepper under energized water and biofertilizer doses

Directory of Open Access Journals (Sweden)

Francisca R. M. Borges

2016-06-01

Full Text Available ABSTRACT The objective of this study was to evaluate the effect of energized water and bovine biofertilizer doses on the gas exchange and NPK contents in leaves of yellow bell pepper plants. The experiment was conducted at the experimental area of the Federal University of Ceará, in Fortaleza-CE, Brazil, from June to November 2011. The experiment was set in a randomized block design, in a split-plot scheme; the plots were composed of treatments with energized and non-energized water and the subplots of five doses of liquid biofertilizer (0, 250, 500, 750 and 1000 mL plant-1 week-1. The following variables were analyzed: transpiration, stomatal conductance, photosynthesis and leaf contents of nitrogen (N, phosphorus (P and potassium (K. Water energization did not allow significant increases in the analyzed variables. The use of biofertilizer as the only source of fertilization was sufficient to provide the nutrients N, P and K at appropriate levels for the bell pepper crop.

Resonant inelastic collisions of electrons with diatomic molecules

International Nuclear Information System (INIS)

Houfek, Karel

2012-01-01

In this contribution we give a review of applications of the nonlocal resonance theory which has been successfully used for treating the nuclear dynamics of low-energy electron collisions with diatomic molecules over several decades. We give examples and brief explanations of various structures observed in the cross sections of vibrational excitation and dissociative electron attachment to diatomic molecules such as threshold peaks, boomerang oscillations below the dissociative attachment threshold, or outer-well resonances.

Resonant inelastic collisions of electrons with diatomic molecules

Energy Technology Data Exchange (ETDEWEB)

Houfek, Karel, E-mail: karel.houfek@gmail.com [Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University, V Holesovickach 2, 180 00 Prague 8 (Czech Republic)

2012-05-15

In this contribution we give a review of applications of the nonlocal resonance theory which has been successfully used for treating the nuclear dynamics of low-energy electron collisions with diatomic molecules over several decades. We give examples and brief explanations of various structures observed in the cross sections of vibrational excitation and dissociative electron attachment to diatomic molecules such as threshold peaks, boomerang oscillations below the dissociative attachment threshold, or outer-well resonances.

Redes de energía en la Argentina del siglo XXI. Proyectos locales innovadores

Directory of Open Access Journals (Sweden)

Silvina Carrizo

2015-04-01

Full Text Available En Argentina se construyeron de forma pionera, extensas redes de electricidad, gas y combustibles. El 98% de los hogares están conectados a la red eléctrica y el 51% de la población tiene acceso al gas natural por red (INDEC 2012. A pesar de la cobertura energética amplia, aún persisten en el país algunas regiones -como el Noroeste de la Provincia de Buenos Aires NOBAdonde las redes no llegan o tienen menor densidad. La región NOBA, situada entre las ciudades de Rosario y Buenos Aires, que cuentan con infraestructura considerable para su aprovisionamiento, presenta redes eléctricas y gasíferas poco densas -especialmente hacia el interior- y escaso desarrollo de fuentes de energías alternativas. En materia de gas, faltan gasoductos troncales o regionales. En el sistema eléctrico, hay poca capacidad de generación y se necesita mayor interconexión. Desde distintos niveles se han promovido alternativas en materia de producción, transporte y distribución de energía, pero los avances aún no alcanzan para asegurar la resiliencia energética enla región NOBA. En un contexto de esta índole, actores locales se han organizado para satisfacer sus necesidades energéticas con proyectos nuevos de transporte de gas y de aprovechamiento de recursos locales renovables, con un potencial que aún no ha sido puesto en valor. Abordando proyectos energéticos locales y regionales, este trabajo propone reflexionar acerca de la nueva geografía que podría delinearse en la producción y circulación de la energía, más flexible, fiable y sustentable, fomentando la innovación y la productividad, así como la equidad regional.

Intramolecular Vibrational Energy Transfer and Bond-Selected Photochemistry in Liquids

National Research Council Canada - National Science Library

Crim, F

2001-01-01

.... In the gas phase experiments, one pulse excited the first overtone of the O-H stretching vibration in nitric acid and the second pulse probed the excited molecule by excitation to a dissociative...

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.

Estimativa das necessidades energéticas em pacientes com doença renal crônica

Directory of Open Access Journals (Sweden)

Juliana Cordeiro Dias Rodrigues

2013-02-01

Full Text Available Estabelecer as necessidades energéticas de pacientes com doença renal crônica é importante para que se possam tratar os distúrbios nutricionais encontrados nessa população. Segundo os guias de condutas voltados ao cuidado nutricional de pacientes com essa doença, a recomendação energética pode variar entre 30 e 40kcal/kg/dia. Contudo, trabalhos que avaliaram os componentes do gasto energético nos pacientes com doença renal crônica sugerem que as necessidades energéticas dessa população podem diferir do valor recomendado acima, a depender da condição clínica (presença de comorbidades, da modalidade de tratamento empregado e do nível de atividade física. Dessa forma, o presente trabalho tem como objetivo fazer uma revisão dos estudos sobre o gasto energético de pacientes com doença renal crônica, com o intuito de abordar as seguintes questões: (1 as atuais recomendações de energia para pacientes com doença renal crônica estão adequadas? (2 qual equação de predição poderia ser empregada para estimar as necessidades energéticas desse grupo de pacientes? Assim, esta revisão busca auxiliar o nutricionista ao estimar as necessidades energéticas de pacientes com doença renal crônica.

Costo energético de muros y techos utilizados en la zona sur de Tamaulipas

Directory of Open Access Journals (Sweden)

Mireya Alicia Rosas Lusett

2015-01-01

Full Text Available El presente trabajo muestra los procedimientos y resultados obtenidos del análisis de la energía trasmitida en techos y muros de las viviendas seleccionadas de la zona sur del estado de Tamaulipas, una de las cinco áreas establecidas dentro del proyecto “Desarrollo y validación de una metodología para estimar los impactos en el ahorro de energía por el uso de sistemas pasivo-constructivos en la edificación para diferentes climas de México”. Este proyecto fue financiado por la Convocatoria S0019-2009-01 del Fondo Sectorial de Sustentabilidad Energética SENER-CONACYT con registro Nº 118665, cuyo objetivo en su tercera etapa de ejecución, consistió en hacer uso de la herramienta Ener-Habitat, la cual fue desarrollada durante la segunda fase del proyecto. Con dicho programa de cálculo se determinaron los gastos de energía, comparativa de cuatro sistemas constructivos para muros y tres sistemas constructivos para losas utilizadas en la zona sur de Tamaulipas. Con la información obtenida y mediante el uso de la metodología desarrollada para estimar los impactos en el ahorro de energía, se evaluó el costo energético de cada uno de los sistemas constructivos. Con los resultados obtenidos se pudo determinar cuál era el muro y techo de menor gasto de energía para la zona de estudio. Adicionalmente se realizó un estudio de la influencia de la absortancia solar de la superficie exterior de los muros, cuyos resultados darán la pauta para diseñar una vivienda que pretende sea adecuada y cómoda al clima cálido húmedo que prevalece en el área.

Energy transfers between N_2(A"3Σ) nitrogen metastable molecules and oxygen atoms and molecules

International Nuclear Information System (INIS)

De Souza, Antonio Rogerio

1985-01-01

This research thesis aims at determining reaction coefficients for energy transfers between nitrogen in its metastable status and oxygen atoms and molecules, the variation of these coefficients with respect to temperature (mainly in the 200-400 K range), products formed and more particularly branching rates of O("1S) oxygen and of NO_2. Reaction coefficients are experimentally determined by using the technique of post-discharge in flow. The experimental set-up is described and the study of the best operating conditions is reported. In the next part, the author reports the study of the energy transfer between nitrogen in its metastable status N_2(A) and oxygen molecules. Reaction coefficients are determined for the first three vibrational levels. The author then reports the study of the transfer of N_2(A) molecules on oxygen atoms in their fundamental status. Reactions coefficients and their variations are determined for the three first vibrational levels. The author describes the dissociation method and the method of detection of atomic oxygen. A kinetic model is proposed for the analysis of formed products during a post-discharge in flow, and the branching rate for the formation of O("1S) oxygen between 190 and 365 K is determined. The author finally discusses publications on the role of these reactions in the interpretation of some atmospheric phenomena

Modelling of energetic molecule-surface interactions

International Nuclear Information System (INIS)

Kerford, M.

2000-09-01

This thesis contains the results of molecular dynamics simulations of molecule-surface interactions, looking particularly at fullerene molecules and carbon surfaces. Energetic impacts of fullerene molecules on graphite create defect craters. The relationship between the parameters of the impacting molecule and the parameters of the crater axe examined and found to be a function of the energy and velocity of the impacting molecule. Less energetic fullerene molecules can be scattered from a graphite surface and the partitioning of energy after a scattering event is investigated. It is found that a large fraction of the kinetic energy retained after impact is translational energy, with a small fraction of rotational energy and a number of vibrational modes. At impact energies where the surface is not broken and at normal incidence, surface waves axe seen to occur. These waves axe used to develop a method of desorbing molecules from a graphite surface without damage to either the surface or the molecules being desorbed. A number of fullerene molecules are investigated and ways to increase the desorption yield are examined. It is found that this is a successful technique for desorbing large numbers of intact molecules from graphite. This technique could be used for desorbing intact molecules into a gas phase for mass spectrometric analysis. (author)

Proyecto de vivienda energéticamente sostenible situada en Ontinyent (Valencia). Instalación fotovoltaica.

OpenAIRE

MOLLÁ CALABUIG, SERGIO

2015-01-01

[ES] Se van a diseñar las instalaciones necesarias para que una vivienda unifamiliar sea energéticamente sostenible. La única fuente de energía disponible es la solar Se calcualrán las instalaciones para dos opciones. 1. Vivienda conectada a la red eléctrica general. 2. Vivienda aislada de la red eléctrica. [ES] El objeto de este trabajo es el diseño y comparación, de las instalaciones necesarias para que una vivienda unifamiliar sea energéticamente sostenible, con la única fuen...

Estimación del potencial de energías renovables en el estado de Sonora

OpenAIRE

Jorge Luis Taddei Bringas; María de los Ángeles Navarrete Hinojosa; Pablo Daniel Taddei Arriola; Rafael Cabanillas López.

2016-01-01

La etapa de uso de combustibles fósiles está llegando a su fin, debido principalmente a la escasez y problemas de contaminación que originan. En la actualidad existe una marcada tendencia en aprovechar las fuentes renovables de energía, por su bajo impacto ambiental y menor emisión de gases de efecto invernadero (GEI), lo cual contribuye a independizar las políticas energéticas locales de las del mercado global, basadas en la supremacía petrolera. Para obtener el mayor provecho de las energía...

The role of angular momentum in the superrotor theory for rovibrational motion of extremely flexible molecules

Science.gov (United States)

Schmiedt, Hanno; Jensen, Per; Schlemmer, Stephan

2017-12-01

Recently, we proposed a novel approach to the description of the rotation-vibration motion for extremely flexible molecules (Schmiedt et al., 2016, 2017). Such molecules have multiple very "soft" vibrational modes and so, they lack a well-defined equilibrium structure. We have applied the new superrotor model to the prototype example of an extremely flexible molecule, CH5+, for which we combine two, essentially free vibrational modes (describing internal rotation) with the over-all rotation of the molecule and consider the resulting motion as a free rotation in five-dimensional space, with a Hamiltonian whose symmetry is described by SO(5), the five-dimensional rotation group. In the present work we discuss the correlation between the superrotor energies and those obtained in the more usual situation of the internal and over-all rotations being separable, and we give an initial discussion of the selection rules for electric dipole transitions obtained in the superrotor approach. Such selection rules are required for a detailed comparison between the superrotor predictions and the available, experimentally derived energy spacings (Asvany et al., 2015; Brackertz, 2016).

La vulnerabilidad energética asociada a la movilidad motorizada

Directory of Open Access Journals (Sweden)

Ana Sanz Fernández

2013-04-01

Full Text Available ResumenEl concepto de vulnerabilidad energética describe la situación a la que se pueden enfrentar aquellos niveles de renta cuyo patrón de movilidad deje de ser económicamente viable por el incremento de los costes del petróleo. Teniendo en cuenta que la movilidad laboral es un gasto prioritario para evitar la exclusión social que supone la pérdida del empleo, el aumento de los gastos en esa partida presupuestaria familiar puede derivar en dos situaciones, ambas involuntarias, que serían la necesidad de destinar una mayor cantidad de recursos al transporte (pudiendo entonces aparecer privaciones en otras esferas o la obligación de cambiar los patrones de movilidad. El objetivo de esta investigación es desarrollar este concepto, ponerlo en relación con dos conceptos directamente vinculados, exclusión social vinculada al transporte y pobreza energética, y aplicar en el área metropolitana de Madrid la metodología desarrollada, detectando los de espacios urbanos energéticamente vulnerables y explicitando las relaciones de este fenómeno con la disciplina.Palabras claveVulnerabilidad energética, exclusión social vinculada al transporte, pobreza energética, pico del petróleo, área metropolitana.AbstractThe concept of energy vulnerability describes the situation that may face those income levels that have a mobility pattern which is no longer economically viable due to rising oil costs. Given that labor mobility is a priority spending to avoid social exclusion caused by job loss, increased expenses in that family budget can result in two situations, both involuntary, that would be the need for a greater amount of resources to transport (in that case, deprivation can then appear in other areas or the obligation to change mobility patterns. The objective of this research is todevelop this concept, put on two concepts directly related, transport related social exclusion and fuel poverty, and applied in the Madrid metropolitan area

Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer

Science.gov (United States)

Peters, William K.; Tiwari, Vivek; Jonas, David M.

2017-11-01

The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between

Mechanisms of Coupled Vibrational Relaxation and Dissociation in Carbon Dioxide.

Science.gov (United States)

Armenise, Iole; Kustova, Elena

2018-05-21

A complete vibrational state-specific kinetic scheme describing dissociating carbon dioxide mixtures is proposed. CO 2 symmetric, bending and asymmetric vibrations and dissociation-recombination are strongly coupled through inter-mode vibrational energy transfers. Comparative study of state-resolved rate coefficients is carried out; the effect of different transitions may vary considerably with temperature. A non-equilibrium 1-D boundary layer flow typical to hypersonic planetary entry is studied in the state-to-state approach. To assess the sensitivity of fluid-dynamic variables and heat transfer to various vibrational transitions and chemical reactions, corresponding processes are successively included to the kinetic scheme. It is shown that vibrational-translational (VT) transitions in the symmetric and asymmetric modes do not alter the flow and can be neglected whereas the VT 2 exchange in the bending mode is the main channel of vibrational relaxation. Inter-mode vibrational exchanges affect the flow implicitly, through energy redistribution enhancing VT relaxation; the dominating role belongs to near-resonant transitions between symmetric and bending modes as well as between CO molecules and CO 2 asymmetric mode. Strong coupling between VT 2 relaxation and chemical reactions is emphasized. While vibrational distributions and average vibrational energy show strong dependence on the kinetic scheme, the heat flux is more sensitive to chemical reactions.

Augmented-plane-wave calculations on small molecules

International Nuclear Information System (INIS)

Serena, P.A.; Baratoff, A.; Soler, J.M.

1993-01-01

We have performed ab initio calculations on a wide range of small molecules, demonstrating the accuracy and flexibility of an alternative method for calculating the electronic structure of molecules, solids, and surfaces. It is based on the local-density approximation (LDA) for exchange and correlation and the nonlinear augmented-plane-wave method. Very accurate atomic forces are obtained directly. This allows for implementation of Car-Parrinello-like techniques to determine simultaneously the self-consistent electron wave functions and the equilibrium atomic positions within an iterative scheme. We find excellent agreement with the best existing LDA-based calculations and remarkable agreement with experiment for the equilibrium geometries, vibrational frequencies, and dipole moments of a wide variety of molecules, including strongly bound homopolar and polar molecules, hydrogen-bound and electron-deficient molecules, and weakly bound alkali and noble-metal dimers, although binding energies are overestimated

Structure and conformational dynamics of molecules in the excited electronic states: theory and experiment

International Nuclear Information System (INIS)

Godunov, I.A.; Bataev, V.A.; Maslov, D.V.; Yakovlev, N.N.

2017-01-01

The structure of conformational non-rigid molecules in the excited electronic states are investigated by joint theoretical and experimental methods. The theoretical part of work consist of two stages. In first stage the ab initio quantum-chemical calculations are carried out using high level methods. In second stage the vibrational problems of the various dimensions are solved by variational method for vibrations of large amplitude. In experimental part of work the vibronic spectra are investigated: gas-phase absorption and also, fluorescence excitation spectra of jet-cooled molecules. Some examples are considered.

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.

Precision spectroscopy with ultracold 87Rb2 triplet molecules

International Nuclear Information System (INIS)

Strauss, Christoph

2011-01-01

In this thesis I report precision spectroscopy with ultracold 87 Rb 2 triplet molecules where we use lasers to couple the states in different molecular potentials. We study in detail states of the a 3 sum + u and (1) 3 sum + g potentials. These states are of great importance for transferring weakly bound molecules to the ro-vibrational triplet ground state via states of the excited potential. As most experiments start from molecules in their X 1 sum + g ground state, the triplet states were hard to access via dipole transitions and remained largely unexplored. The measurements presented in this thesis are the first detailed study of diatomic 87 Rb 2 molecules in these states. Our experiments start with an ultracold cloud of 87 Rb atoms. We then load this cloud into an optical lattice where we use a magnetic Feshbach resonance at 1007.4 G to perform a Feshbach association. After we have removed all unbound atoms, we end up with a pure sample of weakly bound Feshbach molecules inside the optical lattice. The optical lattice prevents these molecules from colliding with each other which results in molecular lifetimes on the order of a few hundred milliseconds. In the first set of experiments, we use a laser coupling the Feshbach state to the excited (1) 3 sum + g triplet state to map out its low-lying vibrational (v = 0.. 15), rotational, hyperfine, and Zeeman structure. The experimental results are in good agreement with calculations done by Marius Lysebo and Prof. Leif Veseth. We then map out in detail the vibrational, rotational, hyperfine, and Zeeman structure of the a 3 sum + u triplet ground state using dark state spectroscopy with levels in the (1) 3 sum + g potential as an intermediate state. In this scheme we are able to access molecules in triplet states because our Feshbach state has strong triplet character. Interestingly, it happens that some deeply bound states which belong to the X 1 sum + g potential are close to levels in the a 3 sum + u potential. In

EDITORIAL: Focus on Cold and Ultracold Molecules FOCUS ON COLD AND ULTRACOLD MOLECULES

Science.gov (United States)

Carr, Lincoln D.; Ye, Jun

2009-05-01

, controllability, tunable interactions, no disorder, etc). First, they are more easily manipulated because of the strong response of their electric dipole moment to external electric fields, DC or AC. The electric dipole moment also creates the new aspect of long range interactions. Second, they have a rich internal structure, with vibrational and rotational states, fine or hyperfine structure, and Ω- or Λ-doublets. This internal structure allows for wonderful new possibilities in areas such as precision measurement and exquisite control of system dynamics. Therefore, although this focus issue contains a few articles on homonuclear molecules, more complex molecules such as benzene, and even a contribution on atomic chromium, which has a significant magnetic dipole moment, our main focus is on the heteronuclear polar case. This focus issue explores both direct and indirect cooling of mainly polar molecules, and the theory to support and inspire these advances. Thirty-eight research groups have contributed original work, and there are two review articles to complement these advances: the first covers cold and ultracold molecules broadly from few body to many body physics, including foundational theory, the technology to make them, and their scientific applications. The second is on the search for time variation of fundamental constants. The former review, which is comprehensive in nature, concludes with a list of open questions. This sets the tone for the focus issue, namely, openness, innovation, and possibility, an emphasis for which New Journal of Physics, an open-access journal of the highest quality, is especially fitted. Focus on Cold and Ultracold Molecules Contents Cold and ultracold molecules: science, technology and applications Lincoln D Carr, David DeMille, Roman V Krems and Jun Ye Ultracold molecules: new probes on the variation of fundamental constants Cheng Chin, V V Flambaum and M G Kozlov Probing the unitarity limit at low laser intensities Philippe Pellegrini and

Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

Energy Technology Data Exchange (ETDEWEB)

Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)

2014-05-14

A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.

Study the multi-photon absorption process in two types of molecules

International Nuclear Information System (INIS)

Al-azawi, H.R.

1986-01-01

The aim of the present work was to study the multi-photon absorption process in two types of molecules; spherical top such as SF 6 molecules and assymetric top such as CHOOH and C 2 H 4 molecules. This work also aimed to study the effect of buffer gas pressure (Ar), which is transparent to the infrared (IR) laser on the multiphoton absorption of both types of molecules. A pulsed (TEA) CO 2 laser was used as a source which generates multi-lines in the IR-region of the spectrum and an optoacoustic detector was used to detect the energy absorbed by the molecules. In this study, the relaxation process was found to be faster in the heavy molecules than that in the light ones. A limit in the Ar pressure was observed. Below this limit, the gas acted as an active buffer gas and above it, the multi-photon absorption process was quenched. This work also aimed to study the multi-photon absorption spectrum for the CHOOH molecules in the range (1067-1090 cm -1 ). This spectrum was found to be consistent with the linear absorption spectrum obtained for the same range. The density of the vibrational states as a function of the vibrational energy was studied for the molecules SF 6 , CHOOH and C 2 H 4 . The results were used to interpret (i) the difference in the energy absorbed by difference molecules at the same energy density and (ii) the non-linearity in the multi-photon absorption for CHOOH molecules. 1 tab.; 40 figs.; 70 refs

Global bending quantum number and the absence of monodromy in the HCN-CNH molecule

NARCIS (Netherlands)

Efstathiou, K; Joyeux, M; Sadovskií, D. A.

We introduce and analyze a model system based on a deformation of a spherical pendulum that can be used to reproduce large amplitude bending vibrations of flexible triatomic molecules with two stable linear equilibria. On the basis of our model and the recent vibrational potential [ J. Chem. Phys.

Application of R-matrix theory to resonant reactive electron-molecule scattering: Vibrational excitation and dissociative attachment of N2 and F2

International Nuclear Information System (INIS)

Wong, C.F.; Light, J.C.

1984-01-01

Based on the R-matrix approach of Schneider et al. [J. Phys. B 12, L 365 (1979)] to reactive electron-molecule scattering, a new propagative R-matrix method (PRMM) is presented which is more appropriate for polyatomic systems. The new method should be useful in other calculations where complicated integrals need to be propagated. We also introduce an effective R-matrix model (ERMM) in which the usual resonance parameters (potential and width) can be used as input in model R-matrix calculations. The PRMM and ERMM have been applied to the electron-N 2 system and the electron-F 2 system. The results agree very well with previous calculations for both vibrationally inelastic scattering and dissociative attachment when identical potentials and parameters are used

Modelo para la Predicción Energética de una Instalación Hotelera

Directory of Open Access Journals (Sweden)

Adriana V. Acosta

2011-10-01

Full Text Available Resumen: Este artículo describe la obtención y validación de un modelo de predicción energética para el hotel Meliá Habana de la ciudad Habana en Cuba. El modelo obtenido emplea el método de series de tiempo radiantes para la determinación de la carga térmica de los bloques habitacionales de la instalación. El modelo es implementado en el lenguaje de programación MatLab®. La validación experimental del modelo se realiza con mediciones reales del consumo energético diario del hotel. El valor de uso del modelo obtenido es apreciable para estudios de comportamiento energético y para la implementación de estrategias avanzadas de control. Palabras clave: Modelado, Control de la Energía, Coeficientes de Temperatura, Validación

Monitoring, Analyzing and Assessing Radiation Belt Loss and Energization

Science.gov (United States)

Daglis, I.; Balasis, G.; Bourdarie, S.; Horne, R.; Khotyaintsev, Y.; Mann, I.; Santolik, O.; Turner, D.; Anastasiadis, A.; Georgiou, M.; Giannakis, O.; Papadimitriou, C.; Ropokis, G.; Sandberg, I.; Angelopoulos, V.; Glauert, S.; Grison, B., Kersten T.; Kolmasova, I.; Lazaro, D.; Mella, M.; Ozeke, L.; Usanova, M.

2013-09-01

We present the concept, objectives and expected impact of the MAARBLE (Monitoring, Analyzing and Assessing Radiation Belt Loss and Energization) project, which is being implemented by a consortium of seven institutions (five European, one Canadian and one US) with support from the European Community's Seventh Framework Programme. The MAARBLE project employs multi-spacecraft monitoring of the geospace environment, complemented by ground-based monitoring, in order to analyze and assess the physical mechanisms leading to radiation belt particle energization and loss. Particular attention is paid to the role of ULF/VLF waves. A database containing properties of the waves is being created and will be made available to the scientific community. Based on the wave database, a statistical model of the wave activity dependent on the level of geomagnetic activity, solar wind forcing, and magnetospheric region will be developed. Multi-spacecraft particle measurements will be incorporated into data assimilation tools, leading to new understanding of the causal relationships between ULF/VLF waves and radiation belt dynamics. Data assimilation techniques have been proven as a valuable tool in the field of radiation belts, able to guide 'the best' estimate of the state of a complex system. The MAARBLE (Monitoring, Analyzing and Assessing Radiation Belt Energization and Loss) collaborative research project has received funding from the European Union’s Seventh Framework Programme (FP7-SPACE-2011-1) under grant agreement no. 284520.

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.

Optimal control of vibrational transitions of HCl

Indian Academy of Sciences (India)

Control of fundamental and overtone transitions of a vibration are studied for the diatomic molecule, HCl. Specifically, the results of the effect of variation of the penalty factor on the physical attributes of the system (i.e., probabilities) and pulse (i.e., amplitudes) considering three different pulse durations for each value of the ...

Vibrational spectra and normal co-ordinate analysis of 2-aminopyridine and 2-amino picoline.

Science.gov (United States)

Jose, Sujin P; Mohan, S

2006-05-01

The Fourier transform infrared (FT-IR) and Raman (FT-R) spectra of 2-aminopyridine and 2-amino picoline were recorded and the observed frequencies were assigned to various modes of vibration in terms of fundamentals by assuming Cs point group symmetry. A normal co-ordinate analysis was also carried out for the proper assignment of the vibrational frequencies using simple valence force field. A complete vibrational analysis is presented here for the molecules and the results are briefly discussed.

Quenching vibrations by collisions in cold traps: A quantum study for ...

Indian Academy of Sciences (India)

Scattering theory; ion-molecule collisions vibrational quenching. 1. ... Hence, considerable attention has now turned to .... computed spatial features of the interaction potential for .... radial integration of the coupled equation was extended.

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

Raman Optical Activity of Biological Molecules

Science.gov (United States)

Blanch, Ewan W.; Barron, Laurence D.

Now an incisive probe of biomolecular structure, Raman optical activity (ROA) measures a small difference in Raman scattering from chiral molecules in right- and left-circularly polarized light. As ROA spectra measure vibrational optical activity, they contain highly informative band structures sensitive to the secondary and tertiary structures of proteins, nucleic acids, viruses and carbohydrates as well as the absolute configurations of small molecules. In this review we present a survey of recent studies on biomolecular structure and dynamics using ROA and also a discussion of future applications of this powerful new technique in biomedical research.

Vibrational Spectroscopy of the CCl[subscript 4] v[subscript 1] Mode: Theoretical Prediction of Isotopic Effects

Science.gov (United States)

Gaynor, James D.; Wetterer, Anna M.; Cochran, Rea M.; Valente, Edward J.; Mayer, Steven G.

2015-01-01

Raman spectroscopy is a powerful experimental technique, yet it is often missing from the undergraduate physical chemistry laboratory curriculum. Tetrachloromethane (CCl[subscript 4]) is the ideal molecule for an introductory vibrational spectroscopy experiment and the symmetric stretch vibration contains fine structure due to isotopic variations…

Manipulation of molecular vibrational motions via pure rotational excitations

DEFF Research Database (Denmark)

Shu, Chuan-Cun; Henriksen, Niels Engholm

2015-01-01

The coupling between different molecular degrees of freedom plays a decisive role in many quantum phenomena, including electron transfer and energy redistribution. Here, we demonstrate a quantum-mechanical time-dependent simulation to explore how a vibrational motion in a molecule can be affected...

Liga de magnésio como material para bateria de alta densidade energética

OpenAIRE

Munhoz, Igor Polezi

2014-01-01

Orientador: Prof. Dr. Jorge Tomioka Dissertação (mestrado) - Universidade Federal do ABC, Programa de Pós-Graduação em Engenharia Elétrica, 2014. No contexto energético, as mudanças climáticas e as crescentes crises energéticas aumentaram as preocupações e as pesquisas na área de acumuladores de energia, visando alcançar melhorias no cenário energético e ambiental global. Ao mesmo tempo, a sociedade tornou-se dependente do consumo de energia elétrica, sendo que falhas no fornec...

Conformational and vibrational analysis of 5-hydroxy 2-nitrobenzaldehyde by AB initio hartree-fock, density functional theory calculations

International Nuclear Information System (INIS)

Cinakli, S.; Sert, Y.; Boeyuekata, M.; Ucun, F.

2010-01-01

The vibrational spectra of benzaldehyde and its derivatives have been studied earlier. The substitution of a functional group changes the spectra markedly. Recent spectroscopic studies of the benzaldehyde and their derivatives have been motivated because the vibrational spectra are very useful for understanding of specific biological process and in the analysis of relatively complex systems. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, the total energy calculations, relative energies, the mean vibrational deviations of the two planar O-cis and O-trans roomers of 5-Hydroxy 2-nitrobenzaldehydes have been calculated using ab initio Hartree Fock (HF) and Density Functional Theory (B3LYP) with 6-311++G(d,p) basis set. All computations have been performed on personal computer using the Gaussian 03 program package. The calculations were adapted to Cs symmetries of all the molecules. The O-trans rotomers with lower energy of all the molecules have been found as preferential rotomers in the ground state.

Advances in molecular vibrations and collision dynamics molecular clusters

CERN Document Server

Bacic, Zatko

1998-01-01

This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, refle...

Influence of external extrusion on stability of hydrogen molecule and its chaotic behavior

Science.gov (United States)

Jarosik, M. W.; SzczÈ©śniak, R.; Durajski, A. P.; Kalaga, J. K.; Leoński, W.

2018-01-01

We have determined the stability conditions of the hydrogen molecule under the influence of an external force of harmonic-type explicitly dependent on the amplitude (A) and frequency (Ω). The ground state of the molecule has been determined in the framework of the Born-Oppenheimer approximation, whereas the energy of the electronic subsystem has been calculated using the Hubbard model including all two-site electron interactions. The diagram of RT0(A ,Ω) , where RT0 denotes the distance between protons after the fixed initial time T0, allowed us to visualize the area of the instability with the complicated structure. We have shown that the vibrations of the hydrogen molecule have a chaotic nature for some points of the instability region. In addition to the amplitude and frequency of the extrusion, the control parameter of the stability of the molecule is the external force associated with pressure. The increase in its value causes the disappearance of the area of the instability and chaotic vibrations.

Proyecto de vivienda energéticamente sostenible situada en Almería. Instalación fotovoltaica.

OpenAIRE

CORBERÁ FERRANDO, JOSÉ Mª

2015-01-01

[ES] Se van a diseñar las instalaciones necesarias para que una vivienda unifamiliar sea energéticamente sostenible. La única fuente de energía disponible es la solar Se calcualrán las instalaciones para dos opciones. 1. Vivienda conectada a la red eléctrica general. 2. Vivienda aislada de la red eléctrica. Corberá Ferrando, JM. (2015). Proyecto de vivienda energéticamente sostenible situada en Almería. Instalación fotovoltaica. http://hdl.handle.net/10251/53541. TFGM

Some new four-parameter potentials and their use in the study of vibrational thermodynamical quantities of diatomic molecules

International Nuclear Information System (INIS)

Sarvpreet Kaur; Mahajan, C.G.

1999-01-01

Three four-parameter potentials, U I , U II and U III have been proposed and their accuracy has been demonstrated by finding the mean square deviation from the true RKR potential curve for 15 electronic states of 12 diatomic molecules. Their percentage average mean square deviations from RKR curve have been found to be 1.45, 1.86 and 2.89 respectively. These compare favourably with the value 2.67 for the recently suggested four-parameter potential of Wei Hua which itself yields better results than the commonly employed three-parameter potentials. The superiority of the new potentials (especially of U I and U II ) has been further established by using these potentials to calculate the molecular constants α e and ω e χ e , following Dunham's method. The corresponding percentage average mean deviations for α e turn out to be 3.75, 5.13 and 15.43 and for ω e χ e 8.73, 17.23 and 27.49, respectively, against the respective values of 7.97 and 18.88 with Wei Hua's four-parameter potential. Also included are the values of dissociation energy determined with these potentials and these too corroborate the better performance of U I and U II . The relative worth of various potential functions has been further tested by carrying out numerical study of vibrational partition function (evaluated by sum over states method), entropy and thermal capacity for the ground state of 7 molecules and comparing these with the corresponding findings based on the RKR data. (author)

Catalytic synthesis of ammonia using vibrationally excited nitrogen molecules

DEFF Research Database (Denmark)

Hansen, Flemming Yssing; Henriksen, Niels Engholm; Billing, Gert D.

1992-01-01

The dissociation of nitrogen is the rate-limiting step in the catalytic synthesis of ammonia. Theoretical calculations have shown that the dissociative sticking probability of molecular nitrogen on catalytic active metal surfaces is enhanced by orders of magnitude when the molecules...

A multi-reference singles and doubles configuration interaction determination in the dissociation energy and vibrational levels of the BeF molecules in the X2Σ + state

International Nuclear Information System (INIS)

Machado, F.B.C.; Ornellas, F.R.

1988-10-01

An accurate potential energy curve for the BeF molecule in the X 2 Σ + state is calculated within the MRSDCI approach. Vibrational level spacings and the dissociation energy are reported. Agreement with the available experimental spacings is 15 cm -1 on the average. The theoretically computed D o , 5.92 eV, favors the experimental value of 5.85 eV over the higher value of 6.26 eV. Arguments are also presented that show why the value obtained by the Birge-Sponer linear extrapolation is accidentally a good one. (author) [pt

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.

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

Celdas combustibles: una opción para la transformación descentralizada de energía

Directory of Open Access Journals (Sweden)

Julio Alberto Gavilán Yodú

2011-02-01

Full Text Available La solución a los problemas energéticos actuales y al progresivo deterioro del medio ambiente está estrechamenterelacionada con la elección de sistemas energéticos alternativos que sean capaces de garantizar el desarrollosostenible de todos los países. La producción descentralizada de energía, fundamentada con acierto por losdefensores del denominado camino energético suave o el camino del Sol, permite la transformación de energíacon tecnologías preferentemente no contaminantes en el lugar de consumo. Con esto se reducirían de modoconsiderable las pérdidas energéticas ocasionadas por los procesos de transmisión y distribución. La celdacombustible constituye la tecnología de mayor potencial para revolucionar el panorama energético en este siglo.Como transformador electroquímico, la conversión energética máxima posible se define por la energía libre dereacción en un régimen de temperatura relativamente bajo. En este trabajo se realiza un análisis de los diferentestipos de celdas combustibles y se caracteriza el estado actual de esta tecnología. Además, se analiza el usodel hidrógeno solar en celdas combustibles.  The solution to the actual energy problems and to the progressive damage of the environment is closely relatedwith the election of alternative energy systems that it be able to guarantee the sustainable development of all thecountries. The decentralized energy production, based with success by the defenders of the one denominatedsoft energy way or Sun way, allows the energy transformation with technologies preferably not pollutants in theplace of  consumption. It would decrease in a considerable way the energy losses caused by the transmissionprocesses and distribution. The fuel cell constitutes the technology of more potential to revolutionize the energypanorama in this century. As electrochemical transformer, the possible maximum energy conversion is definedfor the free energy of reaction in a relatively

Limitaciones para el desarrollo de energías renovables en Argentina

OpenAIRE

Marina Yesica Recalde; Daniel Hugo Bouille; Leónidas Osvaldo Girardin

2015-01-01

En las últimas décadas las energías renovables han cobrado impulso a nivel mundial con un significativo impacto sobre el desarrollo sustentable de las naciones. Si bien diferentes trabajos analizan la eficiencia de políticas e instrumentos para la promoción de dichas fuentes, la mayoría de las veces se deja de lado el análisis de cómo el contexto en el cual las políticas son implementadas determina su performance. En este trabajo se analiza el desarrollo de las energías renovables en el merca...

Productividad y eficiencia energética en el proceso de molienda del mineral laterítico

Directory of Open Access Journals (Sweden)

Olga Angulo-Leblanch

2000-03-01

Full Text Available En el trabajo se realiza un análisis energético del proceso de molienda seca del mineral laterítico, considerado como el proceso de mayor consumo de energía eléctrica entre los procesos beneficiadores que se emplean en las plantas niquelíferas, ubicadas al norte de la provincia de Holguín. Son analizadas las particularidades energéticas que exhibe este proceso cuando las máquinas trabajan normalmente con la presencia de mineral y cuando se producen ausencias ocasionales de éste en el sistema, lo que trae como consecuencia el incremento notable de las potencias demandadas por los molinos y por los ventiladores de recirculación . Se analiza además, la influencia del grado de llenado con bolas del molino, sobre la productividad y la estrecha relación de esta última con la eficiencia energética del proceso. El método fundamental de análisis empleado, se basa en la obtención experimental y en las condiciones concretas de explotación, de las características energéticas de las unidades de molienda y de sus agregados, como vía directa para descubrir las reservas de energía del sistema y conocer hasta qué punto es posible mejorar su eficiencia influyendo sobre la productividad. El trabajo revela que, cuando las unidades de molienda son operadas con valores de productividades que oscilan entre un 50 y un 60% de la nominal, si son adoptadas las medidas pertinentes para lograr el aumento de la productividad, entonces esto puede reportar hasta un 55% de mejoramiento de la eficiencia energética del proceso.

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

Energy Technology Data Exchange (ETDEWEB)

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

2015-10-28

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach is found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.

Monitoreo energético y estrategias de RETROFIT para viviendas sociales en clima frío.

Directory of Open Access Journals (Sweden)

Micaela Andersen

2017-12-01

Full Text Available El presente trabajo aborda la aplicación de tecnologías y pautas para el reciclado masivo de viviendas urbanas representativas. Se evalúa aquí el comportamiento energético actual en una vivienda social “tipo” con un alto nivel de replicabilidad. Para ello, se cuantifica el potencial ahorro energético al aplicar diversas estrategias de mejoramiento de la envolvente edilicia que permitan arribar a valores admisibles de pérdidas térmicas, de acuerdo con la normativa argentina. Se describe la tecnología, el comportamiento térmico y energético de una vivienda perteneciente al barrio “645 Viviendas” (desarrollado por El Instituto de Planificación y Promoción de la Vivienda, ubicada en la ciudad de San Carlos de Bariloche, en la zona bioambiental IV, muy fría. Este barrio presenta una emergencia energética de gran magnitud, ya que no se encuentra conectado a la red de gas natural. Posteriormente, se examinan los resultados de la auditoria energética de 2016 y se muestra la simulación térmica realizada en Ecotect Analysis 2011, incorporando las condiciones reales de uso auditadas. Ajustado el modelo, se analizan 24 estrategias de mejoramiento de la envolvente térmica, posibilitando la identificación de las estrategias de mayor impacto en la reducción de la demanda energética.

A-VCI: A flexible method to efficiently compute vibrational spectra

Science.gov (United States)

Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier

2017-06-01

The adaptive vibrational configuration interaction algorithm has been introduced as a new method to efficiently reduce the dimension of the set of basis functions used in a vibrational configuration interaction process. It is based on the construction of nested bases for the discretization of the Hamiltonian operator according to a theoretical criterion that ensures the convergence of the method. In the present work, the Hamiltonian is written as a sum of products of operators. The purpose of this paper is to study the properties and outline the performance details of the main steps of the algorithm. New parameters have been incorporated to increase flexibility, and their influence has been thoroughly investigated. The robustness and reliability of the method are demonstrated for the computation of the vibrational spectrum up to 3000 cm-1 of a widely studied 6-atom molecule (acetonitrile). Our results are compared to the most accurate up to date computation; we also give a new reference calculation for future work on this system. The algorithm has also been applied to a more challenging 7-atom molecule (ethylene oxide). The computed spectrum up to 3200 cm-1 is the most accurate computation that exists today on such systems.

Vibrational excitations in molecular layers probed by ballistic electron microscopy

Energy Technology Data Exchange (ETDEWEB)

Kajen, Rasanayagam Sivasayan; Chandrasekhar, Natarajan [Institute of Materials Research and Engineering, 3 Research Link, 117602 (Singapore); Feng Xinliang; Muellen, Klaus [Max-Planck-Institut fuer Polymerforschung, Postfach 3148, D-55021 Mainz (Germany); Su Haibin, E-mail: n-chandra@imre.a-star.edu.sg, E-mail: muellen@mpip-mainz.mpg.de, E-mail: hbsu@ntu.edu.sg [Division of Materials Science, Nanyang Technological University, 50 Nanyang Avenue, 639798 (Singapore)

2011-10-28

We demonstrate the information on molecular vibrational modes via the second derivative (d{sup 2}I{sub B}/dV{sup 2}) of the ballistic electron emission spectroscopy (BEES) current. The proposed method does not create huge fields as in the case of conventional derivative spectroscopy and maintains a zero bias across the device. BEES studies carried out on three different types of large polycyclic aromatic hydrocarbon (PAH) molecular layers show that the d{sup 2}I{sub B}/dV{sup 2} spectra consist of uniformly spaced peaks corresponding to vibronic excitations. The peak spacing is found to be identical for molecules within the same PAH family though the BEES onset voltage varies for different molecules. In addition, injection into a particular orbital appears to correspond to a specific vibrational mode as the manifestation of the symmetry principle.

Certificación energética de edificios en España y sus implicaciones económicas

Directory of Open Access Journals (Sweden)

Ruá, M. J.

2012-09-01

Full Text Available Under the European Energy Performance of Buildings Directive, the Member States must develop methods to certify energy efficiency of buildings. Calener-VYP v1.0 is the only Spanish official tool to certify a high energy efficiency performance of residential buildings, through the general option. It has two indicators implemented, CO₂ emissions and primary energy consumption. However, in the process of energy rating a building, only the CO₂ emissions indicator is considered. The economic consequences of this are studied, by means of simulating real properties with different construction assemblies and building services in the twelve Spanish climatic zones and calculating their costs. The results show that having a better energy rate in Calener VYP does not necessarily entail a lower consumption cost. Therefore, it is necessary to include the annual primary energy consumption indicator, because its absence involves that costs cannot be used as an argument when promoting energy efficiency among users.

Bajo la Directiva Europea sobre eficiencia energética de los edificios, los Estados Miembros deben desarrollar procedimientos para certificar energéticamente los edificios. Calener-VYP v1.0 es la única herramienta oficial española para certificar una elevada aptitud en eficiencia energética de edificios residenciales, por el método general. Tiene dos indicadores implementados, emisiones de CO₂ y consumo de energía primaria. Sin embargo, en el proceso de otorgar la calificación energética, solamente se consideran las emisiones de CO₂. Las implicaciones económicas de esto se estudian simulando viviendas con diferentes características constructivas e instalaciones en las doce zonas climáticas españolas y calculando sus costes. Los resultados muestran que una mejor calificación energética en Calener-VYP no implica necesariamente un menor coste de consumo energético. Por tanto, es necesario

Avaliação energética de um sistema integrado de abastecimento de água

Directory of Open Access Journals (Sweden)

Ana Luiza Rezende Guanais

2017-07-01

Full Text Available RESUMO Os encargos energéticos decorrentes do Sistema Integrado de Abastecimento de Água de Feira de Santana (SIAA-FSA foram analisados utilizando o método de avaliação do ciclo de vida. Foram identificadas, na cadeia de abastecimento de água, as etapas do sistema com maiores encargos energéticos, e propostos cenários de melhoria. Cadeias de produção dos insumos químicos, transporte dos insumos, energia elétrica e substituição dos tubos na rede para a manutenção do SIAA-FSA foram consideradas. A demanda energética acumulada do SIAA-FSA foi de 3,51 kWh.m-3 de água consumida. As etapas de captação e distribuição de água apresentaram os maiores consumos energéticos, e a eletricidade do bombeamento representou 86% da demanda energética acumulada. Os cenários propostos para o SIAA-FSA apresentaram melhorias significativas em relação ao cenário atual, com usos mais racionais de insumos químicos, eletricidade e água.

El papel de la energía renovable en la competitividad un bosquejo de México

Directory of Open Access Journals (Sweden)

Laura Leticia Laurent Martínez

2016-03-01

Full Text Available La relación entre la energía y el desarrollo parece incuestionable. Entre más energía y más requerimientos tecnológicos haya que poner en juego para producirla, más avanzados se consideran los países. Sin embargo, los criterios están cambiando aceleradamente, aunque sin las repercusiones esperadas por los defensores de la competitividad. En este artículo se presenta un panorama global del bienestar de los seres vivos mediante la sustitución de las energías provenientes de los fósiles y de la fisión nuclear por energía renovable (er. Se prosigue con una serie de argumentaciones sobre el papel que desempeñan las energías renovables en la competitividad sustentable en relación con la competitividad efímera. Finalizamos con una breve descripción de la posición de México en el renglón de la er, la cual ofrece un marco para una reflexión crítica de las restricciones de la sustentabilidad en México

Exotic helium molecules; Molecules exotiques d'helium

Energy Technology Data Exchange (ETDEWEB)

Portier, M

2007-12-15

We study the photo-association of an ultracold cloud of magnetically trapped helium atoms: pairs of colliding atoms interact with one or two laser fields to produce a purely long range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}P{sub 0}) molecule, or a {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) long range molecule. Light shifts in one photon photo-association spectra are measured and studied as a function of the laser polarization and intensity, and the vibrational state of the excited molecule. They result from the light-induced coupling between the excited molecule, and bound and scattering states of the interaction between two metastable atoms. Their analysis leads to the determination of the scattering length a = (7.2 {+-} 0.6) ruling collisions between spin polarized atoms. The two photon photo-association spectra show evidence of the production of polarized, long-range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) molecules. They are said to be exotic as they are made of two metastable atoms, each one carrying a enough energy to ionize the other. The corresponding lineshapes are calculated and decomposed in sums and products of Breit-Wigner and Fano profiles associated to one and two photon processes. The experimental spectra are fit, and an intrinsic lifetime {tau} = (1.4 {+-} 0.3) {mu}s is deduced. It is checked whether this lifetime could be limited by spin-dipole induced Penning autoionization. This interpretation requires that there is a quasi-bound state close to the dissociation threshold in the singlet interaction potential between metastable helium atoms for the theory to match the experiment. (author)

Hydrogen molecules and hydrogen-related defects in crystalline silicon

OpenAIRE

Fukata, N.; Sasak, S.; Murakami, K.; Ishioka, K.; Nakamura, K. G.; Kitajima, M.; Fujimura, S.; Kikuchi, J.; Haneda, H.

1997-01-01

We have found that hydrogen exists in molecular form in crystalline silicon treated with hydrogen atoms in the downstream of a hydrogen plasma. The vibrational Raman line of hydrogen molecules is observed at 4158cm-1 for silicon samples hydrogenated between 180 and 500 °C. The assignment of the Raman line is confirmed by its isotope shift to 2990cm-1 for silicon treated with deuterium atoms. The Raman intensity has a maximum for hydrogenation at 400 °C. The vibrational Raman line of the hydro...

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)

Evaluación energética y validación matemática de un sistema de conversión de energía por rozamiento

OpenAIRE

Barona Díaz, Santiago Xavier

2016-01-01

El presente trabajo, consiste en la Evaluación Energética y validación Matemática de un nuevo dispositivo de calentamiento, que aprovecha la alta energía calórica producida por la fricción y el aplastamiento de un anillo cilíndrico de aleación Cu-Sn. En este proceso de transformación mecánico térmica, a temperaturas de trabajo sobre los 800ºC intervienen características tales como el área de la pared conductiva, torque, velocidad de rotación, fuerza axial de compresión, tipo de materiales, qu...

Nonadiabatic Response Model of Laser-Induced Ultrafast π-Electron Rotations in Chiral Aromatic Molecules

International Nuclear Information System (INIS)

Kanno, Manabu; Kono, Hirohiko; Fujimura, Yuichi; Lin, Sheng H.

2010-01-01

We theoretically investigated the nonadiabatic couplings between optically induced π-electron rotations and molecular vibrations in a chiral aromatic molecule irradiated by a nonhelical, linearly polarized laser pulse. The results of wave packet dynamics simulation show that the vibrational amplitudes strongly depend on the initial rotation direction, clockwise or counterclockwise, which is controlled by the polarization direction of the incident pulse. This suggests that attosecond π-electron rotations can be observed by spectroscopic detection of femtosecond molecular vibrations.

La utilización eficaz del hormigón térmico en rehabilitación energética de edifcios

OpenAIRE

Moraño Rodríguez, Alfonso Javier

2016-01-01

Como sabrá el lector, se ha establecido en España por consecuencia de la Directiva 2012/27/ UE, un Programa de Ayudas para la Rehabilitación Energética de Edificios existentes (Programa PAREER-CRECE) con el fin de incentivar y promover la realización de actuaciones de reforma que favorezcan el ahorro energético, la mejora de la eficiencia energética, el aprovechamiento de las energías renovables y la reducción de emisiones de dióxido de carbono. El Ministerio de Industria, Energía y Turismo, ...

Modelo de cooperación energética entre China y América Latina

OpenAIRE

Hongbo, Sun

2014-01-01

Las relaciones entre China y América Latina han tenido más implicaciones estratégicas en la actual transición de poder político y económico internacional, en particular, sus vínculos energéticos han sido testigos de grandes avances de cooperación entre industrias de petróleo y gas. La cooperación energética de China con América Latina se compone, en una parte nada despreciable, de cambios en curso en energía en el occidente del hemisferio. Las compañías petroleras chinas recurren a diferentes...

Análisis de sistema de conversores fluido-dinámicos de energía renovable para la Patagonia Austral de Argentina

Directory of Open Access Journals (Sweden)

Carlos Victor Manuel Labriola

2014-06-01

Full Text Available El potencial de energía en mares y océanos se puede clasificar de distintas formas, por ejemplo: * La energía de las mareas ó Mareomotriz * La energía de las corrientes marinas * La energía de las olas ó Undimotriz * La energía térmica oceánica (OTEC. De estas formas de energía oceánica, tres son posibles en la zona Atlántica de nuestra Patagonia Austral, la Mareomotriz, la Undimotriz y la de corrientes marinas. La Energía Mareomotriz se da desde Viedma hasta Tierra del Fuego con amplitudes de mareas de 4m hasta 20m, la Energía de las Olas se da en la costa de Chubut y Santa Cruz con potenciales de 10 a 30kW/m lineal de frente de ola y el aprovechamiento de las corrientes marinas se puede dar en lugares puntuales como ser la desembocadura del río Deseado o la de Río Gallegos. Para estas Fuentes de Energía se está realizando un banco de pruebas de modelos conversores de las mismas a Energía Eléctrica, en la Unidad Académica Caleta Olivia (UACO de la Universidad Nacional de la Patagonia Austral (UNPA. Este banco dispondrá de dos canales de ensayos hidrodinámicos uno para energía de las corrientes marinas y otro para las olas. El primero dispondrá de una bomba de circulación con velocidad de fluido variable entre 0 y 4m/s. El banco para olas tendrá un sistema de batido del agua para producir ondas de amplitud y período variable. Además se están dimensionando dos modelos de conversores de energía oceánica. Uno es una turbina, tipo eólica sumergida y el otro modelo es de tubo electromecánico oscilante como conversor energético de las olas.

Diseño metodológico de la evaluación de proyectos energéticos bajo incertidumbre en precios: caso de cogeneración de energía en una empresa en Cali

Directory of Open Access Journals (Sweden)

Carlos Andrés Núñez Viveros

2013-01-01

Full Text Available Los recursos energéticos en la industria recobran mayor relevancia en su competitividad, representando el se- gundo o tercer rubro en el costo. El comportamiento fluctuante de los costos históricos, así como la incertidum- bre de su tendencia futura, acentuada por la inminencia del desmonte del impuesto de contribución en energía eléctrica (20% de la tarifa, conllevan el cuestionamiento de si los proyectos de cogeneración de energía tendrán viabilidad en un futuro cercano. El presente trabajo desarrolla una metodología innovadora para evaluar la via- bilidad de la implementación de proyectos de cogeneración, fundamentada en 3 simuladores que trabajan con información estadística y proyecciones matemáticas, además de realizar un análisis de sensibilidad del proyecto a los comportamientos proyectados de los precios futuros de la energía eléctrica y de los combustibles.

Single Molecules as Optical Probes for Structure and Dynamics

Science.gov (United States)

Orrit, Michel

Single molecules and single nanoparticles are convenient links between the nanoscale world and the laboratory. We discuss the limits for their optical detection by three different methods: fluorescence, direct absorption, and photothermal detection. We briefly review some recent illustrations of qualitatively new information gathered from single-molecule signals: intermittency of the fluorescence intensity, acoustic vibrations of nanoparticles (1-100 GHz) or of extended defects in molecular crystals (0.1-1 MHz), and dynamical heterogeneity in glass-forming molecular liquids. We conclude with an outlook of future uses of single-molecule methods in physical chemistry, soft matter, and material science.

Una solución al problema de la energía y de la contaminación en México

Directory of Open Access Journals (Sweden)

Dieter Klaus

1975-01-01

Full Text Available La crisis energética ha demostrado mundialmente que nuestro concepto de "energía" es insostenible. se necesitan tres unidades caloríficas provenientes del petróleo o el carbón para producir una unidad de energía eléctrica superior. Menos favorable es el aprovechamiento en la conversión del combustible en movimiento de nuestros vehículos. La obtención de energía proveniente del aceite crudo es irreversible.

Integración energética: una incertidumbre regulatoria

Directory of Open Access Journals (Sweden)

María de la Cruz Bayá C.

2006-01-01

Full Text Available Este artículo pretende introducir en la reflexión de los elementos que están insertos hoy por hoy en la agenda de la integración energética, como uno de los baluartes más importantes para la consolidación de los procesos subregionales ya que establece, per se, la base de la nueva configuración de las relaciones interestatales a partir de la relación de oferta y demanda energética. En este sentido, los métodos utilizados en la presente investigación han sido el exegético, comparado, estudio de caso y bibliográfico, lo cual ha permitido concluir que se requiere de la generación de un marco regulatorio comunitario armonizado, vinculado a los principios de supranacionalidad y de sustentabilidad.

Sum frequency generation for surface vibrational spectroscopy

International Nuclear Information System (INIS)

Hunt, J.H.; Guyot-Sionnest, P.; Shen, Y.R.

1987-01-01

Surface vibrational spectroscopy is one of the best means for characterizing molecular adsorbates. For this reason, many techniques have been developed in the past. However, most of them suffer from poor sensitivity, low spectral and temporal resolution, and applications limited to vacuum solid interfaces. Recently, the second harmonic generation (SHG) technique was proved repeatedly to be a simple but versatile surface probe. It is highly sensitive and surface specific; it is also capable of achieving high temporal, spatial, and spectral resolution. Being an optical technique, it can be applied to any interface accessible by light. The only serious drawback is its lack of molecular selectivity. An obvious remedy is the extension of the technique to IR-visible sum frequency generation (SFG). Surface vibrational spectroscopy with submonolayer sensitivity is then possible using SFG with the help of a tunable IR laser. The authors report here an SFG measurement of the C-H stretch vibration of monolayers of molecules at air-solid and air-liquid interfaces

Making ultracold molecules in a two-color pump-dump photoassociation scheme using chirped pulses

International Nuclear Information System (INIS)

Koch, Christiane P.; Luc-Koenig, Eliane; Masnou-Seeuws, Francoise

2006-01-01

This theoretical paper investigates the formation of ground state molecules from ultracold cesium atoms in a two-color scheme. Following previous work on photoassociation with chirped picosecond pulses [Luc-Koenig et al., Phys. Rev. A, 70, 033414 (2004)], we investigate stabilization by a second (dump) pulse. By appropriately choosing the dump pulse parameters and time delay with respect to the photoassociation pulse, we show that a large number of deeply bound molecules are created in the ground triplet state. We discuss (i) broad-bandwidth dump pulses which maximize the probability to form molecules while creating a broad vibrational distribution as well as (ii) narrow-bandwidth pulses populating a single vibrational ground state level, bound by 113 cm -1 . The use of chirped pulses makes the two-color scheme robust, simple, and efficient

Ultrashort-pulse-train pump and dump excitation of a diatomic molecule

OpenAIRE

de Araujo, LEE

2010-01-01

An excitation scheme is proposed for transferring population between ground-vibrational levels of a molecule. The transfer is accomplished by pumping and dumping population with a pair of coherent ultrashort-pulse trains via a stationary state. By mismatching the teeth of the frequency combs associated with the pulse trains to the vibrational levels, high selectivity in the excitation, along with high transfer efficiency, is predicted. The pump-dump scheme does not suffer from spontaneous emi...

Análisis DAFO del sector de la energía eólica en España

Directory of Open Access Journals (Sweden)

López-Vico, Victoria

2009-06-01

Full Text Available a energía eólica se ha convertido en un sector económico y energético clave en la actualidad, tanto en España como en el resto del mundo. Con el objetivo de saber si ésta energía puede responder a las necesidades de demanda energética, siendo una energía sustitutiva a los tradicionales combustibles fósiles, hemos realizado un análisis DAFO, donde se muestran las debilidades, amenazas, fortalezas y oportunidades de este sector en auge.Wind power has become a very important economic and power sector, as much in Spain as in the rest of the world. With the aim of knowing if this energy can respond to the energetic demand, being a substitute energy to traditional fossil fuels, we have realised a SWOT analysis, where we can know the strengths, threats, opportunities and weaknesses of this sector in full expansion.

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

Transformer inrush current reduction through sequential energization for wind farm applications

Energy Technology Data Exchange (ETDEWEB)

Abdulsalam, S.; Xu, W. [Alberta Univ., Edmonton, AB (Canada)

2008-07-01

Wind power is considered as one of the fastest growing technologies in the power industry. The electrical configuration of a wind farm consists of long spans of medium voltage collector feeders. Each wind generator is connected to the collector circuit/feeder through either a pad mount oil filled, or a nacelle-mounted dry type transformer. All collector feeders connect to a single collector substation where the connection to the high-voltage transmission is established through a step up transformer. With a large number of wind generators per feeder, large inrush current will flow due to simultaneous transformer energization which can cause high voltage sag at the point of common coupling. Wind farms are generally located in unpopulated remote areas where no access to strong network connection is feasible. It is common to have the PCC on a relatively weak location on the sub-transmission/distribution network. In order to meet interconnection standards requirements, the amount of voltage sag due to the energization of a number of transformers needs to be evaluated. This paper presented an effective solution to the mitigation of inrush currents and associated voltage sag for wind farm applications. The paper presented a diagram of a typical configuration of a wind farm electrical distribution system and also described the analytical methodologies for the evaluation of inrush current level together with simulation results. A simplified analysis and sizing criteria for the associated neutral resistor size was presented. It was concluded that the scheme could significantly reduce inrush current level when a large number of transformers are simultaneously energized. The presented application eliminates the need to sectionalize feeders, thereby simplifying them for the energization process. 6 refs., 5 figs.

Understanding the Origins of Dipolar Couplings and Correlated Motion in the Vibrational Spectrum of Water.

Science.gov (United States)

Heyden, Matthias; Sun, Jian; Forbert, Harald; Mathias, Gerald; Havenith, Martina; Marx, Dominik

2012-08-16

The combination of vibrational spectroscopy and molecular dynamics simulations provides a powerful tool to obtain insights into the molecular details of water structure and dynamics in the bulk and in aqueous solutions. Applying newly developed approaches to analyze correlations of charge currents, molecular dipole fluctuations, and vibrational motion in real and k-space, we compare results from nonpolarizable water models, widely used in biomolecular modeling, to ab initio molecular dynamics. For the first time, we unfold the infrared response of bulk water into contributions from correlated fluctuations in the three-dimensional, anisotropic environment of an average water molecule, from the OH-stretching region down to the THz regime. Our findings show that the absence of electronic polarizability in the force field model not only results in differences in dipolar couplings and infrared absorption but also induces artifacts into the correlated vibrational motion between hydrogen-bonded water molecules, specifically at the intramolecular bending frequency. Consequently, vibrational motion is partially ill-described with implications for the accuracy of non-self-consistent, a posteriori methods to add polarizability.

La Reforma Energética: a 20 años del TLCAN

OpenAIRE

Vargas, Rosío

2015-01-01

La visita del presidente estadounidense Barack Obama a México, en mayo de 2013, fue la ocasión para buscar el acceso al petróleo y gas mexicano, amparado en el argumento de los 20 años del TLCAN, bajo "la necesidad" de su relanzamiento. Cabilderos nacionales y extranjeros se dieron a la tarea de elaborar la estrategia para la apertura total del sector energético mexicano bajo la propuesta de la Reforma Energética mexicana, aprobada el 20 de diciembre de 2013. En las modificaciones constitucio...

Sustentabilidad empresarial, seguridad energética y ética ambiental en Chile

OpenAIRE

Suárez,Andrés

2013-01-01

El artículo explora la relación entre sustentabilidad empresarial -asociada tanto a la rentabilidad financiera como a las relaciones con colectivos locales- y el medioambiente, en el contexto de una economía internacionalizada como la chilena. Asimismo, analiza conflictos recientes originados en Chile para la provisión de energía y las dificultades en la definición de una matriz energética, y, finalmente, la influencia de la ética ecológica para la preservación de los ecosistemas de alta biod...

Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

Science.gov (United States)

Moorthi, P P; Gunasekaran, S; Ramkumaar, G R

2014-04-24

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The UV-visible absorption spectra of the compound were recorded in the range of 200-800 nm. Computational calculations at MP2 and B3LYP level with basis set of cc-pVDZ is employed in complete assignments of Isoleucine molecule on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA-4 program. The calculated wavenumbers are compared with the experimental values. The difference between the observed and calculated wavenumber values of most of the fundamentals is very small. (13)C and (1)H nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method and compared with experimental results. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD-DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP) were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

How Far Does a Receptor Influence Vibrational Properties of an Odorant?

Science.gov (United States)

Reese, Anna; List, Nanna Holmgaard; Kongsted, Jacob; Solov'yov, Ilia A

2016-01-01

The biophysical mechanism of the sense of smell, or olfaction, is still highly debated. The mainstream explanation argues for a shape-based recognition of odorant molecules by olfactory receptors, while recent investigations suggest the primary olfactory event to be triggered by a vibrationally-assisted electron transfer reaction. We consider this controversy by studying the influence of a receptor on the vibrational properties of an odorant in atomistic details as the coupling between electronic degrees of freedom of the receptor and the vibrations of the odorant is the key parameter of the vibrationally-assisted electron transfer. Through molecular dynamics simulations we elucidate the binding specificity of a receptor towards acetophenone odorant. The vibrational properties of acetophenone inside the receptor are then studied by the polarizable embedding density functional theory approach, allowing to quantify protein-odorant interactions. Finally, we judge whether the effects of the protein provide any indications towards the existing theories of olfaction.

On the exponential energy gap law in He--I2 vibrational relaxation

International Nuclear Information System (INIS)

Maricq, M.M.

1990-01-01

A comparison between coupled states, infinite order sudden, and classical path calculations is used to elucidate the origin of an exponential energy gap law recently observed for vibrational relaxation from highly excited states in the B 0 + u state of I 2 due to collisions with He. All three methods provide relaxation cross sections in good agreement with experiment. Anharmonic effects play an important role, with accurate results obtained with a Morse, but not harmonic, oscillator description of the I * 2 molecule. The nearly exact agreement between rotationally summed coupled states cross sections and the IOSA is consistent with the view that the I * 2 molecule does not rotate significantly during a collision. A closed form solution of the forced harmonic oscillator, valid for highly excited states, predicts a J 2 |Δv| distribution of vibrationally relaxed states at a given collision angle and impact parameter. The vibrationally close coupled-infinite order sudden (VCC-IOSA) results bear this out and show that the observed exponential scaling law arises from a superposition of such distributions over θ and b

Lifetime cost effectiveness of a through-school nutrition and physical programme: Project Energize.

Science.gov (United States)

Rush, Elaine; Obolonkin, Victor; McLennan, Stephanie; Graham, David; Harris, James D; Mernagh, Paul; Weston, Adéle R

2014-01-01

Project Energize, a multicomponent through-school physical activity and nutrition programme, is delivered to all primary school children in the Waikato region. The programme aim is to improve the overall health and reduce the rate of weight gain of all Waikato primary school children. An existing economic model was used to extrapolate the programme effects, initial costs, lifetime health treatment cost structures, quality-adjusted-life-years gained and increased life expectancy to the general and Māori child population of New Zealand. In March 2011, a sample of 2474 younger (7.58 ± 0.57 years, mean ± SD) and 2330 older (10.30 ± 0.51 years) children (36% Māori) attending Energize schools had body mass index measured and compared using mixed effect modelling with unEnergized comparison children from 2004 and 2006 from the same region. In 2011 the median body mass index reduction compared with the comparison younger children was -0.504 (90% CI -0.435 to -0.663) kg/m(2) and in the older children -0.551 (-0.456 to -0.789) kg/m(2). In 2010 there were 42,067 children attending Energize schools and in the same year NZ$1,891,175 was spent to deliver the programme; a cost of $44.96/child/year. Compared to the comparison children the increment in cost/quality-adjusted-life-year gained was $30,438 for the younger and $24,690 for the older children, and lower for Māori (younger $28,241, older $22,151) and for the middle socioeconomic status schools ($23,211, $17,891). Project Energize would improve quality and length of life and when compared with other obesity prevention programmes previously assessed with this model, it would be relatively cost-effective from the health treatment payer's perspective.

Design and Implementation of Energized Fracture Treatment in Tight Gas Sands

Energy Technology Data Exchange (ETDEWEB)

Mukul Sharma; Kyle Friehauf

2009-12-31

Hydraulic fracturing is essential for producing gas and oil at an economic rate from low permeability sands. Most fracturing treatments use water and polymers with a gelling agent as a fracturing fluid. The water is held in the small pore spaces by capillary pressure and is not recovered when drawdown pressures are low. The un-recovered water leaves a water saturated zone around the fracture face that stops the flow of gas into the fracture. This is a particularly acute problem in low permeability formations where capillary pressures are high. Depletion (lower reservoir pressures) causes a limitation on the drawdown pressure that can be applied. A hydraulic fracturing process can be energized by the addition of a compressible, sometimes soluble, gas phase into the treatment fluid. When the well is produced, the energized fluid expands and gas comes out of solution. Energizing the fluid creates high gas saturation in the invaded zone, thereby facilitating gas flowback. A new compositional hydraulic fracturing model has been created (EFRAC). This is the first model to include changes in composition, temperature, and phase behavior of the fluid inside the fracture. An equation of state is used to evaluate the phase behavior of the fluid. These compositional effects are coupled with the fluid rheology, proppant transport, and mechanics of fracture growth to create a general model for fracture creation when energized fluids are used. In addition to the fracture propagation model, we have also introduced another new model for hydraulically fractured well productivity. This is the first and only model that takes into account both finite fracture conductivity and damage in the invaded zone in a simple analytical way. EFRAC was successfully used to simulate several fracture treatments in a gas field in South Texas. Based on production estimates, energized fluids may be required when drawdown pressures are smaller than the capillary forces in the formation. For this field

Structural, vibrational spectroscopic and nonlinear optical activity studies on 2-hydroxy- 3, 5-dinitropyridine: A DFT approach

Science.gov (United States)

Asath, R. Mohamed; Premkumar, S.; Jawahar, A.; Mathavan, T.; Dhas, M. Kumara; Benial, A. Milton Franklin

2015-06-01

The conformational analysis was carried out for 2-Hydroxy- 3, 5-dinitropyridine molecule using potential energy surface scan and the most stable optimized conformer was predicted. The vibrational frequencies and Mulliken atomic charge distribution were calculated for the optimized geometry of the molecule using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness values of the title molecule were carried out. The nonlinear optical activity of the molecule was studied by means of first order hyperpolarizability, which was computed as 7.64 times greater than urea. The natural bond orbital analysis was performed to confirm the nonlinear optical activity of the molecule.

Desarrollo e implantación de energías renovables: situación actual y tendencias

OpenAIRE

Picó Heras, Sergio

2002-01-01

En esta tesina se tratarán las posibilidades que ofrecen las energías renovables com base de una planificicación energética. El tema se enfocará tanto desde puntos de vista económicos, ambientales, técnicos, políticos, etc

Production and spectroscopy of ultracold YbRb* molecules

International Nuclear Information System (INIS)

Nemitz, Nils

2008-11-01

This thesis describes the formation of electronically excited but translationally cold molecules formed from rubidium atoms and two isotopes of ytterbium ( 176 Yb and 174 Yb) by means of photoassociation. The experiments were performed in a combined MOT with 10 9 rubidium atoms and 2.10 6 ytterbium atoms at temperatures of less than 1 mK. Photoassociation lines were found by trap loss spectroscopy throughout a wavelength range of 2 nm near the 795 nm D1 transition in rubidium. The majority of lines belong to two vibrational series in the excited YbRb * molecule, converging on a system of a ground state ytterbium atom and an excited rubidium atom. The strong variation of line strength between different vibrational lines is explained through the Franck-Condon principle. An improved version of the Leroy-Bernstein equation was used to extract the leading dispersion coefficient of the potential from the vibrational progression. Most of the observed lines show a resolved rotational structure as expected from a basic quantum mechanical model. The series terminates with the third or forth rotational component due to the ground state centrifugal barrier.The measured rotational constants agree very well with calculations based on the C 6 coefficient. The discovery of a splitting of the rotational components into subcomponents indicates an uncommon angular momentum coupling described by Hund's case. Variations in the depth of the subcomponents indicates a similar splitting in the ground state, with the energies of the substates based on the alignment of the rubidium atom's magnetic dipole moment relative to the angular momentum carried by an approaching ytterbium atom. This creates an additional ground state barrier, partially suppressing some of the subcomponents. Using a rate equation model developed for this purpose, a maximum formation rate of 2.5.10 6 molecules per second was calculated over the volume of the entire trap. The work presented here is an important step on

The spectroscopic (FT-IR, FT-Raman, dispersive Raman and NMR) study of ethyl-6-chloronicotinate molecule by combined density functional theory.

Science.gov (United States)

Karabacak, Mehmet; Calisir, Zuhre; Kurt, Mustafa; Kose, Etem; Atac, Ahmet

2016-01-15

In this study, ethyl-6-chloronicotinate (E-6-ClN) molecule is recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1) (FT-IR, FT-Raman and dispersive Raman, respectively) in the solid phase. ((1))H and ((13))C nuclear magnetic resonance (NMR) spectra are recorded in DMSO solution. The structural and spectroscopic data of the molecule are obtained for two possible isomers (S1 and S2) from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes. ((1))H and ((13))C NMR chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strengths, wavelengths, HOMO and LUMO energies, are performed by time-dependent density functional theory (TD-DFT). Total and partial density of state and overlap population density of state diagrams analysis are presented for E-6-ClN molecule. Furthermore, frontier molecular orbitals (FMO), molecular electrostatic potential, and thermodynamic features are performed. In addition to these, reduced density gradient of the molecule is performed and discussed. As a conclusion, the calculated results are compared with the experimental spectra of the title compound. The results of the calculations are applied to simulate the vibrational spectra of the molecule, which show excellent agreement with the observed ones. The theoretical and tentative results will give us a detailed description of the structural and physicochemical properties of the molecule. Natural bond orbital analysis is done to have more information stability of the molecule arising from charge delocalization, and to reveal the information regarding charge transfer within the molecules. Copyright © 2015 Elsevier B.V. All rights reserved.

Non-equilibrium vibrational and chemical kinetics in shock heated carbon dioxide

Science.gov (United States)

Kosareva, A. A.

2018-05-01

The flows of CO2/CO/O2/O/C and CO2/CO/O mixtures behind shock waves are studied in the three-temperature, two-temperature and one-temperature approximations. The influence of the vibrational relaxation and chemical reactions on the flow composition, temperature and velocity is investigated. It is shown that the vibrational non-equilibrium has a significant effect on the macroscopic parameters of the flow near the front of the shock wave. It was found that the composition of the mixture has the greatest effect on the numerical density of CO molecules and O atoms. Also, significant differences between the values of the vibrational temperature of the asymmetric regime have been revealed.

Theoretical study of the changes in the vibrational characteristics arising from the hydrogen bonding between Vitamin C ( L-ascorbic acid) and H 2O

Science.gov (United States)

Dimitrova, Yordanka

2006-02-01

The vibrational characteristics (vibrational frequencies, infrared intensities and Raman activities) for the hydrogen-bonded system of Vitamin C ( L-ascorbic acid) with five water molecules have been predicted using ab initio SCF/6-31G(d, p) calculations and DFT (BLYP) calculations with 6-31G(d, p) and 6-31++G(d, p) basis sets. The changes in the vibrational characteristics from free monomers to a complex have been calculated. The ab initio and BLYP calculations show that the complexation between Vitamin C and five water molecules leads to large red shifts of the stretching vibrations for the monomer bonds involved in the hydrogen bonding and very strong increase in their IR intensity. The predicted frequency shifts for the stretching vibrations from Vitamin C taking part in the hydrogen bonding are up to -508 cm -1. The magnitude of the wavenumber shifts is indicative of relatively strong OH···H hydrogen-bonded interactions. In the same time the IR intensity and Raman activity of these vibrations increase upon complexation. The IR intensity increases dramatically (up to 12 times) and Raman activity increases up to three times. The ab initio and BLYP calculations show, that the symmetric OH vibrations of water molecules are more sensitive to the complexation. The hydrogen bonding leads to very large red shifts of these vibrations and very strong increase in their IR intensity. The asymmetric OH stretching vibrations of water, free from hydrogen bonding are less sensitive to the complexation than the hydrogen-bonded symmetric O sbnd H stretching vibrations. The increases of the IR intensities for these vibrations are lower and red shifts are negligible.

Exotic helium molecules; Molecules exotiques d'helium

Energy Technology Data Exchange (ETDEWEB)

Portier, M

2007-12-15

We study the photo-association of an ultracold cloud of magnetically trapped helium atoms: pairs of colliding atoms interact with one or two laser fields to produce a purely long range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}P{sub 0}) molecule, or a {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) long range molecule. Light shifts in one photon photo-association spectra are measured and studied as a function of the laser polarization and intensity, and the vibrational state of the excited molecule. They result from the light-induced coupling between the excited molecule, and bound and scattering states of the interaction between two metastable atoms. Their analysis leads to the determination of the scattering length a = (7.2 {+-} 0.6) ruling collisions between spin polarized atoms. The two photon photo-association spectra show evidence of the production of polarized, long-range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) molecules. They are said to be exotic as they are made of two metastable atoms, each one carrying a enough energy to ionize the other. The corresponding lineshapes are calculated and decomposed in sums and products of Breit-Wigner and Fano profiles associated to one and two photon processes. The experimental spectra are fit, and an intrinsic lifetime {tau} = (1.4 {+-} 0.3) {mu}s is deduced. It is checked whether this lifetime could be limited by spin-dipole induced Penning autoionization. This interpretation requires that there is a quasi-bound state close to the dissociation threshold in the singlet interaction potential between metastable helium atoms for the theory to match the experiment. (author)

Peculiarities of Vibration Characteristics of Amorphous Ices

Science.gov (United States)

Gets, Kirill V.; Subbotin, Oleg S.; Belosludov, Vladimir R.

2012-03-01

Dynamic properties of low (LDA), high (HDA) and very high (VHDA) density amorphous ices were investigated within the approach based on Lattice Dynamics simulations. In this approach, we assume that the short-range molecular order mainly determines the dynamic and thermodynamic properties of amorphous ices. Simulation cell of 512 water molecules with periodical boundary conditions and disordering allows us to study dynamical properties and dispersion curves in the Brillouin zone of pseudo-crystal. Existence of collective phenomena in amorphous ices which is usual for crystals but anomalous for disordered phase was confirmed in our simulations. Molecule amplitudes of delocalized (collective) as well as localized vibrations have been considered.

Experimental and theoretical investigation of vibrational spectra of coordination polymers based on TCE-TTF.

Science.gov (United States)

Olejniczak, Iwona; Lapiński, Andrzej; Swietlik, Roman; Olivier, Jean; Golhen, Stéphane; Ouahab, Lahcène

2011-08-01

The room-temperature infrared and Raman spectra of a series of four isostructural polymeric salts of 2,3,6,7-tetrakis(2-cyanoethylthio)-tetrathiafulvalene (TCE-TTF) with paramagnetic (Co(II), Mn(II)) and diamagnetic (Zn(II), Cd(II)) ions, together with BF(4)(-) or ClO(4)(-) anions are reported. Infrared and Raman-active modes are identified and assigned based on theoretical calculations for neutral and ionized TCE-TTF using density functional theory (DFT) methods. It is confirmed that the TCE-TTF molecules in all the materials investigated are fully ionized and interact in the crystal structure through cyanoethylthio groups. The vibrational modes related to the C=C stretching vibrations of TCE-TTF are analyzed assuming the occurrence of electron-molecular vibration coupling (EMV). The presence of the antisymmetric C=C dimeric mode provides evidence that charge transfer takes place between TCE-TTF molecules belonging to neighboring polymeric networks. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

La elasticidad de la demanda por electricidad y la política energética

Directory of Open Access Journals (Sweden)

Alexander Galetovic

2010-01-01

Full Text Available En el análisis y la práctica de la política energética se suele suponer que la elasticidad de la demanda por energía eléctrica es irrelevante. Este trabajo muestra que durante episodios de escasez de energía una “pequeña” elasticidad basta para generar caídas “grandes” de la probabilidad de déficit y del costo del abastecimiento eléctrico. Esto se debe a que en la vecindad de la capacidad del sistema, la oferta de energía de corto plazo es cercana a vertical. Ilustramos nuestro punto cuantitativamente simulando la operación esperada del sistema eléctrico chileno durante los años de ajuste a la crisis causada por los cortes de gas argentinos, el periodo 2006-2010. Mostramos que el aumento de los precios causado por el retraso de las inversiones y los cortes de gas argentino, combinado con una “pequeña” elasticidad de la demanda mensual por energía (0.0548 en valor absoluto eran suficientes para reducir mucho la probabilidad de déficit mensual y retornarla a niveles normales. Más aún, si se soslaya el efecto de los mayores precios en el consumo, el costo marginal se sobreestima en 32% y el costo de operación esperado en 41 por ciento.

Computer simulation of molecular absorption spectra for asymmetric top molecules

International Nuclear Information System (INIS)

Bende, A.; Tosa, V.; Cosma, V.

2001-01-01

The effective Hamiltonian formalism has been used to develop a model for infrared multiple-photon absorption (IRMPA) process in asymmetric top molecules. Assuming a collisionless regime, the interaction between the molecule and laser field can be described by the time-dependent Schroedinger equation. By using the rotating wave approximation and Laplace transformation, the time-dependent problem reduces to a time-independent eigen problem for an effective Hamiltonian which can be solved only numerically for a real vibrational-rotational structure of polyatomic molecule. The vibrational-rotational structure is assumed to be an anharmonic oscillator coupled to an asymmetric rigid rotor. The main assumptions taken into account for this model are the following: (1) the excitation is coherent, i.e. the collision (if present during the laser pulse) does not influence the excitation; (2) the excitation starts from the ground state and is near resonant to a normal mode, thus, the rotating wave approximation can be applied; (3) after absorbing N photons the vibrational energy of the excited mode leak into a quasicontinuum; (4) the thermal population of the ground state is given by the Maxwell-Boltzmann distribution law. The energy levels of the asymmetric top molecules cannot be represented by an explicit formula analogous to that for the symmetric top, according to quantum mechanics, but we can consider it a deviation from the prolate or oblate case of the symmetric top, and we can find in the same manner the selection rules of the asymmetric case using the selection rules for the symmetric case. The infrared bands of asymmetric top molecules are not resolved, but if the dispersion used is not too small, so that the envelopes of the bands can be distinguished from simple maxima, it is possible to draw conclusions as to the type of the bands. In this case, the simulation of the absorption spectra can give us some important information about the types of these bands. In

Spectroscopic and electrooptical manifestations of internal rotation of the outer-sphere cation in Li(PO3) molecule

International Nuclear Information System (INIS)

Romanets, A.V.; Sukhanov, L.P.

1997-01-01

Spectroscopic and electrooptical manifestations of internal molecular rotations in LiPO 3 have been studied on the basis of ab initio calculated surface of potential energy and dipole momentum function using the finite element method. It has been ascertained that tunnel splitting of energy levels with number n, available for vibrational spectroscopy of high resolution, apper in the molecule studied only at n≥13. It is shown that internal rotations in the molecule are able to decrease sharply its polarity on vibration-excited levels, sufficiently far from the vertex of potential barrier of intramolecular regroupings. Difficulties of experimental confirmation of predicted electrooptical effect of structural non-rigidity in the molecule studied are discussed

Path-integral approach to resonant electron-molecule scattering

International Nuclear Information System (INIS)

Winterstetter, M.; Domcke, W.

1993-01-01

A path-integral formulation of resonant electron-molecule scattering is developed within the framework of the projection-operator formalism of scattering theory. The formation and decay of resonances is treated in real time as a quantum-mechanical electronic-tunneling process, modified by the coupling of the electronic motion with the nuclear degrees of freedom. It is shown that the electronic continuum can be summed over in the path-integral formulation, resulting formally in the path integral for an effective two-state system with coupling to vibrations. The harmonic-oscillator approximation is adopted for the vibrational motion in the present work. Approximation methods are introduced which render the numerical evaluation of the sum over paths feasible for up to ∼10 3 elementary time slices. The theory is numerically realized for simple but nontrivial models representing the 2 Π g d-wave shape resonance in e - +N 2 collisions and the 2 Σ u + p-wave shape resonance in e - +H 2 collisions, respectively. The accuracy of the path-integral results is assessed by comparison with exact numerical reference data for these models. The essential virtue of the path-integral approach is the fact that the computational effort scales at most linearly with the number of vibrational degrees of freedom. The path-integral method is thus well suited to treat electron collisions with polyatomic molecules and molecular aggregates

Vibrational spectroscopy on intermolecular interactions in solutions and at interfaces

NARCIS (Netherlands)

Nissink, Johannes Wilhelmus Maria

1999-01-01

In recent years, considerable progress has been made in the areas of molecular recognition and surface analysis. These fields meet in the field of sensor development, where the interaction between molecules and a suitably modified surface is of utmost importance. Vibrational spectroscopy is quite

Inelastic Transport through Molecules: Comparing First-Principles Calculations to Experiments

DEFF Research Database (Denmark)

Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads

2006-01-01

We present calculations of the elastic and inelastic conductance through three different hydrocarbon molecules connected to gold electrodes. Our method is based on a combination of the nonequilibrium Green's function method with density functional theory. Vibrational effects in these molecular...

Wireless energizing system for an automated implantable sensor

Energy Technology Data Exchange (ETDEWEB)

Swain, Biswaranjan; Nayak, Praveen P.; Kar, Durga P.; Bhuyan, Satyanarayan; Mishra, Laxmi P. [Department of Electronics and Instrumentation Engineering, Siksha ‘O’ Anusandhan University, Bhubaneswar 751030 (India)

2016-07-15

The wireless drive of an automated implantable electronic sensor has been explored for health monitoring applications. The proposed system comprises of an automated biomedical sensing system which is energized through resonant inductive coupling. The implantable sensor unit is able to monitor the body temperature parameter and sends back the corresponding telemetry data wirelessly to the data recoding unit. It has been observed that the wireless power delivery system is capable of energizing the automated biomedical implantable electronic sensor placed over a distance of 3 cm from the power transmitter with an energy transfer efficiency of 26% at the operating resonant frequency of 562 kHz. This proposed method ensures real-time monitoring of different human body temperatures around the clock. The monitored temperature data have been compared with a calibrated temperature measurement system to ascertain the accuracy of the proposed system. The investigated technique can also be useful for monitoring other body parameters such as blood pressure, bladder pressure, and physiological signals of the patient in vivo using various implantable sensors.

Wireless energizing system for an automated implantable sensor

International Nuclear Information System (INIS)

Swain, Biswaranjan; Nayak, Praveen P.; Kar, Durga P.; Bhuyan, Satyanarayan; Mishra, Laxmi P.

2016-01-01

The wireless drive of an automated implantable electronic sensor has been explored for health monitoring applications. The proposed system comprises of an automated biomedical sensing system which is energized through resonant inductive coupling. The implantable sensor unit is able to monitor the body temperature parameter and sends back the corresponding telemetry data wirelessly to the data recoding unit. It has been observed that the wireless power delivery system is capable of energizing the automated biomedical implantable electronic sensor placed over a distance of 3 cm from the power transmitter with an energy transfer efficiency of 26% at the operating resonant frequency of 562 kHz. This proposed method ensures real-time monitoring of different human body temperatures around the clock. The monitored temperature data have been compared with a calibrated temperature measurement system to ascertain the accuracy of the proposed system. The investigated technique can also be useful for monitoring other body parameters such as blood pressure, bladder pressure, and physiological signals of the patient in vivo using various implantable sensors.

Wireless energizing system for an automated implantable sensor.

Science.gov (United States)

Swain, Biswaranjan; Nayak, Praveen P; Kar, Durga P; Bhuyan, Satyanarayan; Mishra, Laxmi P

2016-07-01

The wireless drive of an automated implantable electronic sensor has been explored for health monitoring applications. The proposed system comprises of an automated biomedical sensing system which is energized through resonant inductive coupling. The implantable sensor unit is able to monitor the body temperature parameter and sends back the corresponding telemetry data wirelessly to the data recoding unit. It has been observed that the wireless power delivery system is capable of energizing the automated biomedical implantable electronic sensor placed over a distance of 3 cm from the power transmitter with an energy transfer efficiency of 26% at the operating resonant frequency of 562 kHz. This proposed method ensures real-time monitoring of different human body temperatures around the clock. The monitored temperature data have been compared with a calibrated temperature measurement system to ascertain the accuracy of the proposed system. The investigated technique can also be useful for monitoring other body parameters such as blood pressure, bladder pressure, and physiological signals of the patient in vivo using various implantable sensors.

Experimental studies of laser-generated translationally hot atoms and molecules

International Nuclear Information System (INIS)

Cousins, L.M.

1989-01-01

An important determinant of the outcome of a chemical interaction is the relative translational energy of the partners. This thesis focuses on the generation of translationally energetic atoms and molecules and the role of translational energy in chemical interactions. One set of studies examines the competitive pathways of reactions and energy transfer in hyperthermal collisions of fast H or D atoms with HF. The vibrational excitation of HF or DF is measured using a time- and wavelength-resolved infrared emission technique. The results suggest that different collision geometries can lead to markedly different mechanisms for vibrational excitation. Another set of experiments is performed with a goal to generate a repetitively pulsed source of molecules or atoms with translational energies in the 0.1-10 eV range. A pulsed UV laser is used to excite a molecular film, vaporizing a number of molecules near the surface of the film. The composition and velocity of these molecules are measured by their time-of-flight to a quadrupole mass spectrometer. Kinetic energies in the range of 0.1-10 eV are observed; the energies are continuously variable and the molecules can be repetitively and reproducibly generated. To establish the dynamics of the vaporization, the internal distributions of fast 0.1-0.7 eV NO molecules are measured using a laser multiphoton detection technique. These studies indicate that the translationally hot molecules are ejected rotationally cold, i.e. typically with only 3% of the energy in rotational excitation. The large disequilibrium between translation and rotation suggests that the vaporization occurs by a transient, nonequilibrium heating mechanism coupled with an adiabatic expansion. The result is additionally promising in light of the desire to produce fast beams of molecules with characterizable and narrow internal energy distributions

Conformational, vibrational, NMR and DFT studies of N-methylacetanilide.

Science.gov (United States)

Arjunan, V; Santhanam, R; Rani, T; Rosi, H; Mohan, S

2013-03-01

A detailed conformational, vibrational, NMR and DFT studies of N-methylacetanilide have been carried out. In DFT, B3LYP method have been used with 6-31G(**), 6-311++G(**) and cc-pVTZ basis sets. The vibrational frequencies were calculated resulting in IR and Raman frequencies together with intensities and Raman depolarisation ratios. The dipole moment derivatives were computed analytically. Owing to the complexity of the molecule, the potential energy distributions of the vibrational modes of the compound are also calculated. Isoelectronic molecular electrostatic potential surface (MEP) and electron density surface were examined. (1)H and (13)C NMR isotropic chemical shifts were calculated and the assignments made are compared with the experimental values. The energies of important MO's of the compound were also determined from TD-DFT method. Copyright © 2012 Elsevier B.V. All rights reserved.

Infrared photodissociation of van der Waals molecules containing ethylene

International Nuclear Information System (INIS)

Casassa, M.P.; Bomse, D.S.; Janda, K.C.

1981-01-01

Vibrational predissociation line shapes in the n 7 region of the ethylene spectrum are measured for van der Waals molecules of ethylene bound to Ne, Ar, Kr, C 2 H 4 , C 2 F 4 , and larger ethylene clusters. The predissociative rate is very fast for this group of molecules. The vibrationally excited state lifetimes are 0.44, 0.59 and 0.89 x 10 -12 sec for (C 2 H 4 ) 2 , ArxC 2 H 4 , and C 2 H 4 xC 2 F 4 respectively. That the observed line shapes are homogeneous is demonstrated by the fact that a low-power, narrow frequency bandwidth laser can dissociate a large fraction of the initial ensemble of ethylene clusters. The observed transition probability is proportional to the number of ethylene subunits for clusters containing three or fewer ethylene subunits. These observations are interpreted in terms of intramolecular energy flow directly from ethylene n 7 to the weak van der Waals modes of motion

Análisis de alternativas tecnológicas y energéticas para el sistema metroplús bajo una evaluación integrada energía, ambiente, economía

OpenAIRE

Alzate, Juan M; Builes, Luis A; Rave, Claudia C.; Smith, Ricardo A.; Cadena, Ángela I.

2008-01-01

Con un modelo de optimización multi­periodo, basado en programación lineal, y de tipo integrado Energía­Ambiente­Economía (MARKAL­Estándar), se estimaron impactos económicos, energéticos y ambientales de cinco alternativas tecnológicas para la flota de buses que atenderá la demanda de movilidad del sistema de transporte masivo de pasajeros, de mediana capacidad, del Área Metropolitana del Valle de Aburrá (Medellín – Colombia) ­Sistema Metroplús­. Las alternativa...

Avaliação do desempenho energético de um grande edifício de serviços existente

OpenAIRE

Garrido, Diogo Emanuel da Silva

2013-01-01

Nesta dissertação pretende-se caracterizar o desempenho energético de um grande edifício de serviços existente, da tipologia ensino, avaliar e identificar potenciais medidas que melhorem aquele desempenho, permitindo, em complemento, determinar a sua classificação energética no âmbito da legislação vigente. A pertinência do estudo prende-se com a avaliação do desempenho energético dos edifícios e com o estudo de medidas de melhoria que permitam incrementar a eficiência energéti...

Spectroscopy of Cold LiCa Molecules Formed on Helium Nanodroplets

Science.gov (United States)

2013-01-01

We report on the formation of mixed alkali–alkaline earth molecules (LiCa) on helium nanodroplets and present a comprehensive experimental and theoretical study of the ground and excited states of LiCa. Resonance enhanced multiphoton ionization time-of-flight (REMPI-TOF) spectroscopy and laser induced fluorescence (LIF) spectroscopy were used for the experimental investigation of LiCa from 15000 to 25500 cm–1. The 42Σ+ and 32Π states show a vibrational structure accompanied by distinct phonon wings, which allows us to determine molecular parameters as well as to study the interaction of the molecule with the helium droplet. Higher excited states (42Π, 52Σ+, 52Π, and 62Σ+) are not vibrationally resolved and vibronic transitions start to overlap. The experimental spectrum is well reproduced by high-level ab initio calculations. By using a multireference configuration interaction (MRCI) approach, we calculated the 19 lowest lying potential energy curves (PECs) of the LiCa molecule. On the basis of these calculations, we could identify previously unobserved transitions. Our results demonstrate that the helium droplet isolation approach is a powerful method for the characterization of tailor-made alkali–alkaline earth molecules. In this way, important contributions can be made to the search for optimal pathways toward the creation of ultracold alkali–alkaline earth ground state molecules from the corresponding atomic species. Furthermore, a test for PECs calculated by ab initio methods is provided. PMID:24028555

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.

Las energías renovables como oportunidad y desafío para el desarrollo territorial (Valle de Lerma, Salta – Argentina

Directory of Open Access Journals (Sweden)

Silvina Belmonte

2014-03-01

Full Text Available La evaluación de Energías Renovables se plantea en un contexto de Ordenamiento Territorial del Valle de Lerma (Salta como estrategia para el desarrollo regional y mejora de la calidad de vida y del ambiente. Herramientas de Evaluación Multi-Criterio, aplicaciones de Sistemas de Información Geográfica y técnicas participativas de consulta constituyen el sustento metodológico del trabajo. Los resultados se focalizan en tres puntos: diagnóstico territorial, evaluación del recurso energético y alternativas tecnológicas, y propuestas para la planificación y gestión. En el diagnóstico, las energías renovables fueron identificadas como opciones viables particularmente en cuestiones productivas y de acceso a servicios básicos. La potencialidad de los recursos renovables resultó alta en relación a la radiación solar y recurso hidráulico, moderado para el potencial eólico y de alta diversidad para el tema de biomasa. Entre las medidas de eficiencia y tecnologías evaluadas, surgieron como prioritarias: educación ambiental, planificación energética estratégica y variadas aplicaciones de energía solar (secaderos, invernaderos, arquitectura bioclimática, colectores de agua y cocinas. Entre las orientaciones para el desarrollo de políticas energéticas ‘más’ sustentables se destacaron: coordinación del sector energético con otros sectores y niveles de actuación en el marco de una planificación territorial integral, fortalecimiento de instituciones locales para la gestión energética, y superación de barreras – limitaciones a la transferencia de energías renovables y medidas de eficiencia energética a nivel local. Finalmente, en las conclusiones se plantea la importancia de valorar las energías renovables como oportunidad y desafío para promover procesos de ‘cambio’ en la región, en una concepción más comprometida con el ambiente y la sociedad.

Participación de la energía hidroeléctrica en México para el 2013

OpenAIRE

Loredo González, Jesús Alberto; Mendoza Ramírez, Virginia; Salgado Banda, Karla María; Segovia Salazar, Perla; Vargas de la Rosa, Laura Nohemí; Zamudio Morán, Roberto Abraham; Martínez, Ubaldo

2013-01-01

El estudio de energías alternas es importante pues, en la actualidad, se busca reducir el alto consumo de fuentes energéticas de tipo fósil con el fin de controlar el impacto ambiental ocasionado por la generación de esta. la energía hidroeléctrica es un área de oportunidad que México debe aprovechar, esta depende de la meteorología de cada región así como de los meses con mayor precipitación pluvial. la producción de electricidad por medios hídricos ha presentado una tendencia crecie...

Nuclear fusion rate of the muonic T3 molecule

International Nuclear Information System (INIS)

Faghihi, F.; Eskandari, M. R.

2004-01-01

The ground state binding energy, size and effective nuclear charge of the muonic T 3 molecule are calculated using Born-Oppenheimer adiabatic approximation. The system possesses two minimum positions, one at typically muonic and the second at the atomic distances. A symmetric planar vibrational model between two minima is assumed and the approximated potential are calculated. Moreover, nuclear fusion rate calculations of the short-life molecule is carried out due to the overlap integral of the resonance nuclear compound nucleus and the molecular wave functions

Equivalence of Electron-Vibration Interaction and Charge-Induced Force Variations: A New O(1 Approach to an Old Problem

Directory of Open Access Journals (Sweden)

Tunna Baruah

2012-04-01

Full Text Available Calculating electron-vibration (vibronic interaction constants is computationally expensive. For molecules containing N nuclei it involves solving the Schrödinger equation for Ο(3N nuclear configurations in addition to the cost of determining the vibrational modes. We show that quantum vibronic interactions are proportional to the classical atomic forces induced when the total charge of the system is varied. This enables the calculation of vibronic interaction constants from O(1 solutions of the Schrödinger equation. We demonstrate that the O(1 approach produces numerically accurate results by calculating the vibronic interaction constants for several molecules. We investigate the role of molecular vibrations in the Mott transition in κ-(BEDT-TTF2Cu[N(CN2]Br.

Collisional flow of vibrational energy into surrounding vibrational fields within S1 benzene

International Nuclear Information System (INIS)

Tang, K.Y.; Parmenter, C.S.

1983-01-01

Vapor phase fluorescence spectra are used to determine the absolute rate constants for the collisional transfer of vibrational energy from initial single vibronic levels of S 1 benzene into the surrounding S 1 vibronic field. 11 initial levels are probed with vibrational energies ranging to 2368 cm -1 where the level density is about 10 per cm -1 . CO, isopentane, and S 0 benzene are the collision partners. Benzene rate constants are three to four times gas kinetic for all levels, and electronic energy switching between the initial S 1 molecule and the S 0 collision partner probably makes important contributions. Isopentane efficiencies range from one to two times gas kinetic. Most of the transfer from low S 1 levels occurs with excitation of vibrational energy within isopentane. These V--V contributions decline to only about 10% for the high transfer. CO-induced transfer is by V-T,R processes for all levels. The CO efficiency rises from about 0.1 for low regions to about unity for levels above 1500 cm -1 . The CO efficiencies retain significant sensitivity to initial level identity even in the higher regions. Propensity rules derived from collisional mode-to-mode transfer among lower levels of S 1 benzene are used to calculate the relative CO efficiencies. The calculated efficiencies agree well enough with the data to suggest that it may be meaningful to model vibrational equilibration with the use of propensity rules. The rules suggest that only a small number of levels among the thousands surrounding a high initial level contribute significantly to the total relaxation cross section and that this number is rather independent of the level density

Estudio comparativo de eficiencia energética: Fachada ventilada frente a fachada vegetal

OpenAIRE

Azkorra Larrinaga, Zaloa

2015-01-01

398 p. + anexos En la actualidad se desarrollan multitud de investigaciones relacionadas con la rehabilitación energética lo que la ha convertido en un campo emergente en el sector de la construcción y de la arquitectura.El objetivo general de la tesis es evaluar la aplicabilidad de diferentes sistemas pasivos de rehabilitación de fachadas (fachada ventilada y fachada vegetal) y analizar los beneficios de la incorporación de dichos sistemas en el ahorro energético de edificios.Para ello, s...