A THEORETICAL-STUDY OF NA(H2O)N+ (N = 1-4)

被引：153
|
作者：
BAUSCHLICHER, CW
LANGHOFF, SR
PARTRIDGE, H
RICE, JE
KOMORNICKI, A
机构：
[1] NASA, AMES RES CTR, MOFFETT FIELD, CA 94035 USA
[2] IBM CORP, ALMADEN RES CTR, DIV RES, SAN JOSE, CA 95120 USA
[3] POLYATOM RES INST, MT VIEW, CA 95120 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 07期
关键词：
D O I：
10.1063/1.461682
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 successive H2O binding energies of Na(H2O)n+ are in excellent agreement with experiment and are rather insensitive to electron correlation since the bonding is predominantly electrostatic. A point-charge model shows that changes in the successive binding energies are due primarily to ligand-ligand repulsion. Vibrational frequencies and infrared intensities are determined for Na(H2O)n+ (n = 1-4) at the self-consistent-field and second-order Moller-Plesset levels of theory to facilitate experimental study of these ions.
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收藏
页码：5142 / 5148
页数：7
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