LCAO MO SCF calculations on the hydroation of simple ions - (LCAO MO studies on molecular structure V)

被引：68

作者：

Lischka, H. ^{[1
]}

Plesser, Th.

Schuster, P.

机构：

[1] Univ Vienna, Inst Theoret Chem, Vienna, Austria

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 6卷 / 04期

关键词：

D O I：

10.1016/0009-2614(70)85069-2

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：

CNDO-model calculations on the hydration of monatomic ions Li(+), Na(+), F(-), Cl(-) were performed. The hydration energies for the smaller ions (Li(+) and F(-)) calculated with coordination number 4 agree well with the experimental data. The calculated energies for Na(+) and Cl(-) are too small. This indicates a coordination number > 4.

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页码：263 / 266

页数：4

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