Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-born-oppenheimer trajectories

Chaoyuan Zhu; Shikha Nangia; Ahren W. Jasper; Donald G. Truhlar

doi:10.1063/1.1793991

Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-born-oppenheimer trajectories

Chaoyuan Zhu, Shikha Nangia, Ahren W. Jasper, Donald G. Truhlar

Research output: Contribution to journal › Article › peer-review

302 Scopus citations

Abstract

The improvement of coherent switching with decay of mixing (CSDM) method for electronically nonadiabatic dynamics was discussed. The method was tested against accurate quantum mechanical calculations for 12 atom-diatom scattering test cases. It was shown that the CSDM method is the most accurate of the semiclassical trajectory methods tested. It was found that including coherent passages improves the accuracy of the SCDM method but not of the trajectory surface hopping method.

Original language	English (US)
Pages (from-to)	7658-7670
Number of pages	13
Journal	Journal of Chemical Physics
Volume	121
Issue number	16
DOIs	https://doi.org/10.1063/1.1793991
State	Published - Oct 22 2004
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1793991

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abstract = "The improvement of coherent switching with decay of mixing (CSDM) method for electronically nonadiabatic dynamics was discussed. The method was tested against accurate quantum mechanical calculations for 12 atom-diatom scattering test cases. It was shown that the CSDM method is the most accurate of the semiclassical trajectory methods tested. It was found that including coherent passages improves the accuracy of the SCDM method but not of the trajectory surface hopping method.",

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AU - Jasper, Ahren W.

AU - Truhlar, Donald G.

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AB - The improvement of coherent switching with decay of mixing (CSDM) method for electronically nonadiabatic dynamics was discussed. The method was tested against accurate quantum mechanical calculations for 12 atom-diatom scattering test cases. It was shown that the CSDM method is the most accurate of the semiclassical trajectory methods tested. It was found that including coherent passages improves the accuracy of the SCDM method but not of the trajectory surface hopping method.

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Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-born-oppenheimer trajectories

Abstract

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