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 journalArticle

175 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)7658-7670
Number of pages13
JournalJournal of Chemical Physics
Volume121
Issue number16
DOIs
StatePublished - Oct 22 2004

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Coherent switching with decay of mixing : An improved treatment of electronic coherence for non-born-oppenheimer trajectories. / Zhu, Chaoyuan; Nangia, Shikha; Jasper, Ahren W.; Truhlar, Donald G.

In: Journal of Chemical Physics, Vol. 121, No. 16, 22.10.2004, p. 7658-7670.

Research output: Contribution to journalArticle

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