Resumo em português Neste artigo é feito uma revisão sobre o uso do formalismo da supersimetria em mecânica quântica aliado ao método variacional. Esta abordagem permite obter soluções numéricas dos autovalores de energia da equação de Schrödinger. Como exemplo, o potencial de Lennard-Jones (12,6) é estudado e determina-se autovalores para este potencial. Os resultados obtidos são comparados com os valores encontrados através de outros métodos aproximativos. Resumo em inglês In this work a review of the supersymmetric quantum mechanics formalism combined with the variational method is done. This approach is useful in order to obtain numerical values for the energy eigenvalues from Schrödinger equation. As an example, the energy eigenvalues from the Lennard-Jones (12,6) potential are determined and the results are compared with other ones obtained from different methods.
Um modelo para a superfície líquida no estudo da dinâmica do espalhamento de Xe e Ne pelo esqualano/ A model for the liquid surface in the study of the dynamics of the scattering of Xe and Ne from squalane
Resumo em inglês In this work we present a theoretical model to investigate the scattering of Xe and Ne by a liquid squalane surface. The liquid surface is modeled as a grid of harmonic oscillators with frequencies adjusted to experimental vibration as frequencies of the liquid squalane and the atom-surface interaction potential is modeled by a Lennard-Jones function. The three dimensional description of the dynamics of the process which occurs at the gas-liquid interface is obtained by t (mais) he classical trajectory method. The general characteristics of the dynamics of the scattering process are in good agreement with experimental data.
Resumo em inglês Thermodynamic properties and radial distribution functions for liquid chloroform were calculated using the Monte Carlo method implemented with Metropolis algorithm in the NpT ensemble at 298 K and 1 atm. A five site model was developed to represent the chloroform molecules. A force field composed by Lennard-Jones and Coulomb potential functions was used to calculate the intermolecular energy. The partial charges needed to represent the Coulombic interactions were obtained (mais) from quantum chemical ab initio calculations. The Lennard-Jones parameters were adjusted to reproduce experimental values for density and enthalpy of vaporization for pure liquid. All thermodynamic results are in excelent agreement with experimental data. The correlation functions calculated are in good accordance with theoretical results avaliable in the literature. The free energy for solvating one chloroform molecule into its own liquid at 298 K and 1 atm was computed as an additional test of the potential model. The result obtained compares well with the experimental value. The medium effects on cis/trans convertion of a hypotetical solute in water TIP4P and chloroform solvents were also accomplished. The results obtained from this investigation are in agreement with estimates of the continuous theory of solvation.
Resumo em inglês Statistical mechanics Monte Carlo simulation is reviewed as a formalism to study thermodynamic properties of liquids. Considering the importance of free energy changes in chemical processes, the thermodynamic perturbation theory implemented in the Monte Carlo method is discussed. The representation of molecular interaction by the Lennard-Jones and Coulomb potential functions is also discussed. Charges derived from quantum molecular electrostatic potential are also discuss (mais) ed as an useful methodology to generate an adequate set of partial charges to be used in liquid simulation.