Properties of quantum transition state theory and its corrections

被引:32
作者
Hansen, NF
Andersen, HC
机构
[1] Department of Chemistry, Stanford University, Stanford CA
关键词
D O I
10.1021/jp951605y
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
A previously proposed version of quantum transition state theory (QTST) is analyzed in the classical (HBAR --> 0) limit. In this limit, the theory becomes classical transition state theory for the particular transition state (TS) used. In addition, a variational choice for the transition state surface for use in this theory is suggested. An alternative quantum transition state theory (QTST2) is presented, and results are presented for symmetric and asymmetric Eckart barriers. Corrections to both theories based on analytic continuation are proposed.
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页码:1137 / 1143
页数:7
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