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Thermal weights for semiclassical vi...

Moberg, Daniel Roger.

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Thermal weights for semiclassical vibrational response functions.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Thermal weights for semiclassical vibrational response functions./
作者:	Moberg, Daniel Roger.
面頁冊數:	105 p.
附註:	Source: Dissertation Abstracts International, Volume: 77-08(E), Section: B.
Contained By:	Dissertation Abstracts International77-08B(E).
標題:	Physical chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10036976
ISBN:	9781339547145

Thermal weights for semiclassical vibrational response functions.
Moberg, Daniel Roger.

Thermal weights for semiclassical vibrational response functions. - 105 p.

Source: Dissertation Abstracts International, Volume: 77-08(E), Section: B.

Thesis (Ph.D.)--Cornell University, 2016.

Semiclassical approximations to response functions can provide quantum mechanical effects for linear and nonlinear spectroscopic observables to be calculated from only classical trajectories as input. The two major components needed to evaluate a response function are the thermal weights for the system's initial conditions, and the calculation of the dynamics from those conditions. One such class of approximations for vibrational response functions utilizes classical trajectories at quantized values of classical action variables, with the effects of the radiation-matter interaction represented by discontinuous transitions. An alternative weight to the classical distribution is investigated and attempts to incorporate this both with and without this quantized action approach are presented. Two forms are constructed that 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 and coupled anharmonic oscillators. This approach is shown to perform well for an anharmonic potential that is not locally harmonic over a temperature range encompassing the quantum limit of a two-level system and the limit of classical dynamics.

ISBN: 9781339547145Subjects--Topical Terms:

1981412
Physical chemistry.

Thermal weights for semiclassical vibrational response functions.
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520 $a Semiclassical approximations to response functions can provide quantum mechanical effects for linear and nonlinear spectroscopic observables to be calculated from only classical trajectories as input. The two major components needed to evaluate a response function are the thermal weights for the system's initial conditions, and the calculation of the dynamics from those conditions. One such class of approximations for vibrational response functions utilizes classical trajectories at quantized values of classical action variables, with the effects of the radiation-matter interaction represented by discontinuous transitions. An alternative weight to the classical distribution is investigated and attempts to incorporate this both with and without this quantized action approach are presented. Two forms are constructed that 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 and coupled anharmonic oscillators. This approach is shown to perform well for an anharmonic potential that is not locally harmonic over a temperature range encompassing the quantum limit of a two-level system and the limit of classical dynamics.
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