Current status of transition-state theory

被引:1870
作者
Truhlar, DG
Garrett, BC
Klippenstein, SJ
机构
[1] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA
[2] PACIFIC NW LAB, ENVIRONM MOL SCI LAB, RICHLAND, WA 99352 USA
[3] CASE WESTERN RESERVE UNIV, DEPT CHEM, CLEVELAND, OH 44106 USA
关键词
D O I
10.1021/jp953748q
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
We present an overview of the current status of transition-state theory and its generalizations. We emphasize (i) recent improvements in available methodology for calculations on complex systems, including the interface with electronic structure theory, (ii) progress in the theory and application of transition-state theory to condensed-phase reactions, and (iii) insight into the relation of transition-state theory to accurate quantum dynamics and tests of its accuracy via comparisons with both experimental and other theoretical dynamical approximations.
引用
收藏
页码:12771 / 12800
页数:30
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