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

被引：154

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.

引用

页码：5142 / 5148

页数：7

共 28 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].