THEORETICAL CHARACTERIZATION OF THE ROTATIONAL MOTION OF NH4+ IN WATER CLUSTERS

被引：45

作者：

KASSAB, E ^{[1
]}

EVLETH, EM ^{[1
]}

HAMOUTAHRA, ZD ^{[1
]}

机构：

[1] UNIV MOHAMMED 5,FAC SCI,RABAT,MOROCCO

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1990年 / 112卷 / 01期

关键词：

D O I：

10.1021/ja00157a016

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The rotational mechanism of the NH4+ ion in water is analyzed by using both semiempirical (AMI) and ab initio (6-3IG* SCF level) methods. AMI predicts rapid rotation at any degree of first solvent shell hydration from n = 1-6. These results arc considered artifactual since AMI favors ion-water structures of a type not found in ab initio calculations and in what experimental work is available. The ab initio calculations predict ease of rotation only if the first shell solvation number is at least five. The ab initio multiple hydrogen bonding mechanism is close to that proposed by Perrin and Gipe based on the Monte Cario studies of Jorgensen and Gao. © 1990, American Chemical Society. All rights reserved.

引用

页码：103 / 108

页数：6

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