ATOM-MOLECULE VAN-DER-WAALS COMPLEXES CONTAINING OPEN-SHELL ATOMS .1. GENERAL-THEORY AND BENDING LEVELS

被引：87

作者：

DUBERNET, ML ^{[1
]}

HUTSON, JM ^{[1
]}

机构：

[1] UNIV DURHAM, DEPT CHEM, DURHAM DH1 3LE, ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 03期

关键词：

D O I：

10.1063/1.467704

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 theory needed to carry out calculations on atom-molecule van der Waals complexes containing open-shell atoms is developed. The discussion concentrates on complexes containing atoms in P states. Several possible expansions of the total wave function are described, and the matrix elements needed to construct the Hamiltonian matrix are set out. Several different angular momentum coupling cases may arise, analogous to Hund's coupling cases in diatomic molecules. The bending energy levels of Ca-HCl, B-H-2, F-H-2, Cl-Cl-2, and F-N-2 are calculated, using simple models of the interaction potentials.

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页码：1939 / 1958

页数：20

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