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Dipole-bound anion of hydrogen fluoride dimer: theoretical ab initio study

被引：12
|
作者：
Ramaekers, R
Smith, DMA
Elkadi, Y
Adamowicz, L
机构：
[1] Department of Chemistry, University of Arizona, Tucson
来源：
CHEMICAL PHYSICS LETTERS | 1997年 / 277卷 / 1-3期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/S0009-2614(97)00904-4
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：
Ab initio calculations have been performed to determine the electron affinity of the hydrogen fluoride dimer, (HF)(2). Although, a single hydrogen fluoride molecule does not form a stable stationary state with an excess electron, the hydrogen fluoride dimer has a positive electron affinity. in this system the excess electron is bound by the dipole field of the complex. The present theoretical calculations render the value of adiabatic electron affinity equal to 52 meV. The calculated value is in a good agreement with experimental result of 63 +/- 6 meV of Bowen and coworkers. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：269 / 274
页数：6
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