Structural, energetic and vibrational properties of some van der Waals complexes of CO2, OCS and OCSe

被引：9

作者：

Ramasami, Ponnadurai ^{[1
]}

Ford, Thomas A. ^{[2
]}

机构：

[1] Univ Mauritius, Dept Chem, Computat Chem Grp, Fac Sci, Reduit, Mauritius

[2] Univ KwaZulu Natal, Sch Chem & Phys, Durban, South Africa

来源：

MOLECULAR PHYSICS | 2014年 / 112卷 / 5-6期

基金：

新加坡国家研究基金会;

关键词：

ab initio calculations; molecular complexes; molecular structures; interaction energies; vibrational spectra; WATER-CARBON-DIOXIDE; ISOLATED MOLECULAR-COMPLEXES; FOURIER-TRANSFORM SPECTRUM; HYDROGEN-BONDED COMPLEXES; AB-INITIO CALCULATIONS; BORON-TRIFLUORIDE; INTERNAL-ROTATION; MATRIX-ISOLATION; NITROUS-OXIDE; BASIS-SETS;

D O I：

10.1080/00268976.2013.853110

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：

As part of a study of the properties of some chalcogen-bonded complexes with NH3, H2O, PH3 and H2S, we have investigated the oxygen-bound species containing CO2, OCS and OCSe by means of molecular orbital calculations at the ab initio level. The structures of the NH3, H2O and PH3 complexes are all similar, with a primary C...X interaction (X = N, O, P) and one of the hydrogen atoms approaching an oxygen atom in a weak secondary attraction. The H2S complexes show a greater variety of alternative structures. The changes in the monomer geometrical parameters, the interaction energies and the harmonic vibrational spectra vary in general in a systematic way as the acid and the base are changed. Deviations from this systematic behaviour have been rationalised.

引用

页码：683 / 693

页数：11

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