New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory

Chaoyuan Zhu*, K. Nobusada, H. Nakamura

*此作品的通信作者

研究成果: Article同行評審

72 引文 斯高帕斯(Scopus)

摘要

A trajectory surface hopping (TSH) method incorporating the analytical Zhu-Nakamura semicalssical theory of nonadiabatic transition was implemented. The new method was tested by studying the charge transfer processes in the collinear H3 + system. The method was found to agree with exact quantum calculations. Computational efforts were reduced because the theory enabled the predetermined calculation of potential energy surfaces.

原文English
頁(從 - 到)3031-3044
頁數14
期刊Journal of Chemical Physics
115
發行號7
DOIs
出版狀態Published - 15 八月 2001

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