ABINITIO MOLECULAR-ORBITAL CALCULATIONS ON HYDROGEN-BONDED AND NON-HYDROGEN-BONDED COMPLEXES - H2CO.H2O AND H2CO.H2S

被引：26

作者：

AHLSTROM, M

JONSSON, B

KARLSTROM, G

机构：

[1] Division of Physical Chemistry 2, Chemical Centre, Lund, S-22007

来源：

MOLECULAR PHYSICS | 1979年 / 38卷 / 04期

关键词：

D O I：

10.1080/00268977900102231

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：

Different complexes between H2CO and H2O and H2CO and H2S have been investigated using large basis set SCF calculations. It is found that in both cases a hydrogen-bonded complex is the most stable. Estimates of the dispersion contribution to the binding energies have been made. It is found that the dispersion interaction is of the same order of magnitude as the SCF-binding energy for the H2CO H2S complexes. The results are discussed in comparison with matrix infrared spectroscopic data. © 1979 Taylor & Francis Ltd.

引用

页码：1051 / 1059

页数：9

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