New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory. II. Application to the charge transfer processes in the 3D DH2+ system

ChaoYuan Zhu; Hideyuki Kamisaka; Hiroki Nakamura

doi:10.1063/1.1446032

New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory. II. Application to the charge transfer processes in the 3D DH₂⁺ system

ChaoYuan Zhu^*, Hideyuki Kamisaka, Hiroki Nakamura

^*Corresponding author for this work

Department of Applied Chemistry

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

59 Scopus citations

Abstract

The trajectory surface hopping (TSH) method was implemented using the Zhu-Nakamura semiclassical theory of nonadiabatic transition. The method is tested by applying it to charge transfer processes in the 3D DH₂⁺ system. Numerical results showed that the method worked well at all energies and for all initial vibrational states.

Original language	English
Pages (from-to)	3234-3247
Number of pages	14
Journal	Journal of Chemical Physics
Volume	116
Issue number	8
DOIs	https://doi.org/10.1063/1.1446032
State	Published - 22 Feb 2002

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title = "New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory. II. Application to the charge transfer processes in the 3D DH2+ system",

abstract = "The trajectory surface hopping (TSH) method was implemented using the Zhu-Nakamura semiclassical theory of nonadiabatic transition. The method is tested by applying it to charge transfer processes in the 3D DH2+ system. Numerical results showed that the method worked well at all energies and for all initial vibrational states.",

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AU - Nakamura, Hiroki

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AB - The trajectory surface hopping (TSH) method was implemented using the Zhu-Nakamura semiclassical theory of nonadiabatic transition. The method is tested by applying it to charge transfer processes in the 3D DH2+ system. Numerical results showed that the method worked well at all energies and for all initial vibrational states.

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New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory. II. Application to the charge transfer processes in the 3D DH2+ system

Abstract

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New implementation of the trajectory surface hopping method with use of the Zhu-Nakamura theory. II. Application to the charge transfer processes in the 3D DH₂⁺ system