VIBRATIONAL-STATES OF LICN CALCULATED FROM AN AB-INITIO POTENTIAL-ENERGY SURFACE

被引：13
|
作者：
MAKAREWICZ, J
HA, TK
机构：
[1] Laboratorium für Physikalische Chemie, ETH-Zentrum
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 232卷 / 5-6期
关键词：
D O I：
10.1016/0009-2614(94)01387-B
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：
A high-level ah initio potential energy surface has been calculated for the LiCN molecule. Two linear and one T-shaped minimum energy structures have been found, The linear isocyanide structure of LiCN is the global minimum. The energies of the lowest vibrational states have been predicted and their interaction with the rotational motion has been studied. The molecule is extremely non-rigid.
引用
收藏
页码：497 / 502
页数：6
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