Molecular structure and analytical potential energy function for the HCl2+ (X1A′) system

被引：4

作者：

Huang, Z ^{[1
]}

Zhu, ZH

机构：

[1] SW Jiaotong Univ, Dept Appl Phys, Chengdu 610031, Peoples R China

[2] Sichuan Union Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 448卷 / 01期

关键词：

HCl2+ (X(1)A '); potential energy function; many-body expansion;

D O I：

10.1016/S0022-2860(98)00327-5

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 analytical potential energy function for the ground state of HCl2+ (X(1)A') is derived by a many-body expansion method using its equilibrium geometry, dissociation energy, harmonic frequencies and force constants calculated with the CISD/631++G (d, p) method. The topographical feature of the potential energy function represents the characteristics of the equilibrium geometry with an HCl+... Cl saddle, the energy of which is 1 eV compared with the channel HCl+ + Cl. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：17 / 20

页数：4

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