NUMERICAL STUDY OF THE GEOMETRIC PHASE IN THE H+H-2 REACTION

被引：128

作者：

LEPETIT, B ^{[1
]}

KUPPERMANN, A ^{[1
]}

机构：

[1] CALTECH,ARTHUR AMOS NOYES LAB CHEM PHYS,DIV CHEM & CHEM ENGN,PASADENA,CA 91125

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(90)87154-J

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 effect on the H + H2 reaction of the geometric phase induced by the conical intersection between the two lowest electronic states of H3 is investigated by an accurate quantum mechanical computation up to 2.6 eV above the bottom of the ground state H2 electronic potential well for the total angular momentum J = 0. The main effects of the inclusion of the geometric phase are a sign change in the reactive scattering matrix and modifications in the nuclear permutation symmetries of the calculated resonances. Cross-sections to which non-reactive processes contribute (ortho → ortho and para → para) are significantly modified, whereas the others (ortho → para and para → ortho) are not. © 1990.

引用

页码：581 / 588

页数：8

共 44 条

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