DOI: 10.1063/1.476447. Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems

Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems

10.1063/1.476447

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Two different semiclassical approaches are presented for extending flux correlation function methodology for computing thermal reaction rate constants, which has been extremely successful for the “direct” calculation of rate constants in small molecule (∼3–4 atoms) reactions, to complex molecular systems, i.e., those with many degrees of freedom. First is the popular mixed quantum-classical approach that has been widely used by many persons, and second is an approximate version of the semiclassical initial value representation that has recently undergone a rebirth of interest as a way for including quantum effects in molecular dynamics simulations. Both of these are applied to the widely studied system-bath model, a one-dimensional double well potential linearly coupled to an infinite bath of harmonic oscillators. The former approximation is found to be rather poor while the latter is quite good.

Bibliography

Wang, H., Sun, X., & Miller, W. H. (1998). Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems. The Journal of Chemical Physics, 108(23), 9726â9736.

Authors 3

Haobin Wang (first)
Xiong Sun (additional)
William H. Miller (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:38 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 3:53 a.m.)
Indexed	1 month, 3 weeks ago (July 11, 2025, 6:52 a.m.)
Issued	27 years, 2 months ago (June 15, 1998)
Published	27 years, 2 months ago (June 15, 1998)
Published Print	27 years, 2 months ago (June 15, 1998)

Funders 0

None

BibTeX

@article{Wang_1998, title={Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems}, volume={108}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476447}, DOI={10.1063/1.476447}, number={23}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wang, Haobin and Sun, Xiong and Miller, William H.}, year={1998}, month=jun, pages={9726–9736} }

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