Ab initio calculations of the anionic sodium-ammonia complex

被引：6
|
作者：
Ritze, HH
机构：
[1] Max-Born-Institut fur N., D-12489 Berlin
来源：
CHEMICAL PHYSICS LETTERS | 1997年 / 275卷 / 3-4期
关键词：
D O I：
10.1016/S0009-2614(97)00776-8
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 structure, stability and Vibrational frequencies of(NaNH3)(-) and (NaND3)(-) are examined by ab initio MP2 and CISD methods. It was found that the two C-3v isomers I and II have an Na-... NH3 dissociation energy D-e= 1135 cm(-1) (I) and D-e= 1028 cm(-1) (II). However, their vibrational frequencies are quite different. After consideration of the zero-point energy, the dissociation energy D-0 of isomer II is slightly larger than for isomer I. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：399 / 403
页数：5
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