標題: Semiclassical Instanton Theory of Nonadiabatic Reaction Rate Constant. I. Formulation
作者: Teranishi, Yoshiaki
Nakamura, Hiroki
Lin, Sheng H.
物理研究所
Institute of Physics
關鍵字: nonadiabatic transition;reaction rate;semiclassical theory;instanton
公開日期: 2012
摘要: The reaction rate constant of electronically nonadiabatic chemical reactions is formulated by extending the semiclassical instanton theory of adiabatic chemical reaction with use of the Zhu-Nakamura theory of nonadiabatic transition. The instanton trajectory at a given temperature can be searched efficiently by the method used for multi-dimensional tunneling splitting. A compact expression of the rate constant applicable to multi-dimensional systems is derived.
URI: http://hdl.handle.net/11536/17037
http://dx.doi.org/10.1063/1.4730651
ISBN: 978-0-7354-1057-2
ISSN: 0094-243X
DOI: 10.1063/1.4730651
期刊: THEORY AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY: THE FIRST DECADE OF THE SECOND MILLENNIUM
Volume: 1456
起始頁: 119
結束頁: 130
顯示於類別:會議論文