Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
CNDO/2 Calculations on the Configurations of the Ion-molecule Complexes. The NH4+–CH4, H3O+–CH4 and NH4+–H2 Systems
Kazuyoshi TanakaTokio YamabeHiroshi KatoKenichi Fukui
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1975 Volume 48 Issue 6 Pages 1740-1744


The optimized configurations of several ion-non polar molecule complexes (NH4+–CH4, H3O+–CH4 and NH4+–H2) have been discussed by the use of the CNDO/2 method. The results for NH4+–CH4 and H3O+–CH4 turn out to be quite different from those previously proposed by the calculations based on the classical electrostatic model. It may be demonstrated that these systems are stabilized by a kind of hydrogen bond where the charge transfer effect from a neutral molecule to a cation plays an important role, according to the configuration analysis.

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