ABINITIO STUDIES ON THE DIMER OF SULFUR-DIOXIDE AND HYDROGEN-CYANIDE

被引：11

作者：

CHATTOPADHYAY, S ^{[1
]}

PLUMMER, PLM ^{[1
]}

机构：

[1] UNIV MISSOURI, DEPT CHEM, COLUMBIA, MO 65211 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 06期

关键词：

D O I：

10.1063/1.458751

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：

Ab initio electronic structure calculations have been performed for the van der Waals dimer HCN-SO2 and the associated monomers, HCN and SO 2. The results of both Hartree-Fock and Møller-Plesset calculations are reported for energy, optimized geometry, rotational constants, and vibrational harmonic frequencies for each system. An anti-hydrogen-bonded structure is predicted to be the most stable structure for the dimer in agreement with a previous experimental analysis. © 1990 American Institute of Physics.

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页码：4187 / 4191

页数：5

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