Thermal weights for semiclassical vibrational response functions

The Journal of Chemical Physics
Daniel R MobergRoger F Loring

Abstract

Semiclassical approximations to response functions can allow the calculation of linear and nonlinear spectroscopic observables from classical dynamics. Evaluating a canonical response function requires the related tasks of determining thermal weights for initial states and computing the dynamics of these states. A class of approximations for vibrational response functions employs classical trajectories at quantized values of action variables and represents the effects of the radiation-matter interaction by discontinuous transitions. Here, we evaluate choices for a thermal weight function which are consistent with this dynamical approximation. Weight functions associated with different semiclassical approximations are compared, and two forms are constructed which yield the correct linear response function for a harmonic potential at any temperature and are also correct for anharmonic potentials in the classical mechanical limit of high temperature. Approximations to the vibrational linear response function with quantized classical trajectories and proposed thermal weight functions are assessed for ensembles of one-dimensional anharmonic oscillators. This approach is shown to perform well for an anharmonic potential that is not l...Continue Reading

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Citations

Mar 17, 2019·The Journal of Chemical Physics·Thomas la Cour JansenMinhaeng Cho
Dec 3, 2020·The Journal of Chemical Physics·Kritanjan Polley, Roger F Loring
Jul 10, 2021·The Journal of Chemical Physics·Kritanjan Polley, Roger F Loring
Dec 5, 2017·The Journal of Physical Chemistry. a·Thomas L C Jansen
Oct 28, 2020·The Journal of Physical Chemistry. B·Kritanjan Polley, Roger F Loring
Feb 1, 2018·The Journal of Physical Chemistry. B·Prashanth Ramesh, Roger F Loring

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