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 |