Significant nonadiabatic effects in the S(1D)+HD reaction

被引：76

作者：

Chu, Tian-Shu

Han, Ke-Li ^{[1
]}

Schatz, George C.

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[2] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 34期

关键词：

D O I：

10.1021/jp075173q

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 nonadiabatic quantum dynamics calculation involving four coupled potential energy surfaces (two degenerate (3)A' ', one (3)A', and one (1)A') and the spin-orbit coupling matrix for these states is reported for the title reaction. The results show that the important discrepancy between theoretically calculated and experimentally measured intramolecular isotope effects can at least in part be attributed to significant nonadiabatic effects.

引用

收藏

页码：8286 / 8290

页数：5

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