Generalized reaction-path Hamiltonian dynamics

被引:13
作者
González, J
Giménez, X
Bofill, JM
机构
[1] Univ Barcelona, Dept Quim Organ, E-08028 Barcelona, Catalunya, Spain
[2] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Catalunya, Spain
[3] Ctr Especial Recerca Quim Teor, Barcelona 08028, Catalunya, Spain
关键词
reaction-path Hamiltonian; reaction path; classical dynamics; molecular dynamics;
D O I
10.1007/s00214-004-0571-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The reaction-path Hamiltonian is reformulated in a form that is independent of the specific choice of guiding path. A necessary and sufficient condition for a given curve to satisfy reaction-path Hamiltonian requirements is derived, showing that any curve with no explicit dependence on the independent parameter does give rise to a formally acceptable reaction-path Hamiltonian. Numerical calculations have also been performed, comparing some reaction-path choices with the exact classical dynamics, evidencing the physically ground basis of most reaction path approaches.
引用
收藏
页码:75 / 83
页数:9
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