RIGOROUS DERIVATION OF REACTION-PATH DEGENERACY IN TRANSITION-STATE THEORY

被引：48

作者：

KARAS, AJ

GILBERT, RG

COLLINS, MA

机构：

[1] UNIV SYDNEY,SCH CHEM,SYDNEY,NSW 2006,AUSTRALIA

[2] AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA,ACT 2601,AUSTRALIA

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 1-3期

基金：

澳大利亚研究理事会;

关键词：

D O I：

10.1016/0009-2614(92)85705-F

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：

Using the complete nuclear permutation and inversion group formalism, a rigorous derivation is given of the formula for incorporating reaction path degeneracy into transition state theory as the factor m(dagger)sigma/m-sigma(dagger), where m is the number of optical isomers and sigma the symmetry number, and the dagger refers to the transition state.

引用

页码：181 / 184

页数：4

共 8 条

[1] TRANSITION-STATES FROM MOLECULAR SYMMETRY GROUPS - ANALYSIS OF NONRIGID ACETYLENE TRIMER
BONE, RGA
ROWLANDS, TW
HANDY, NC
STONE, AJ
[J]. MOLECULAR PHYSICS, 1991, 72 (01) : 33 - 73
[2] Bunker P. R., 2006, MOL SYMMETRY SPECTRO
[3] CLASSIFICATION OF STATES OF NON-RIGID MOLECULES
DALTON, BJ
[J]. MOLECULAR PHYSICS, 1966, 11 (03) : 265 - &
[4] Gilbert RG, 1990, THEORY UNIMOLECULAR
[5] DETERMINATION OF THE INTRINSIC REACTION COORDINATE - COMPARISON OF GRADIENT AND LOCAL QUADRATIC APPROXIMATION METHODS
ISCHTWAN, J
COLLINS, MA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05) : 2881 - 2885
[6] SYMMETRY-INVARIANT REACTION-PATH POTENTIALS
ISCHTWAN, J
COLLINS, MA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) : 7084 - 7097
[7] THE SYMMETRY GROUPS OF NON-RIGID MOLECULES
LONGUETHIGGINS, HC
[J]. MOLECULAR PHYSICS, 1963, 6 (05) : 445 - 460
[8] Pechukas P, 1976, DYNAMICS MOL COLLISI, P269, DOI DOI 10.1007/978-1-4757-0644-4_6

← 1 →