A BOUND HCL- SPECIES - AN ABINITIO QUANTUM-CHEMICAL STUDY

被引：17

作者：

ASTRAND, PO

KARLSTROM, G

机构：

[1] Department of Theoretical Chemistry, Chemical Center, Lund University, S-221 00 Lund

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 175卷 / 06期

关键词：

D O I：

10.1016/0009-2614(90)85593-2

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 HCI- system has been studied with ab initio quantum-chemical methods. It has been found to possess a stable minimum where both the electron and the hydrogen atom are bound to the chlorine atom. The optimal H-Cl distance varies from 3.4 to 2.1 angstrom depending on the computational method. In the most accurate calculations, the barrier for dissociation to HCl + e- is below the energy of a Cl- ion and a hydrogen atom.

引用

页码：624 / 628

页数：5

共 19 条

[1] INVESTIGATION OF NEGATIVE-ION STATES IN HCL AND HF BY CONFIGURATION-INTERACTION METHODS [J].