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

共 62 条

[1] DENSITY-FUNCTIONAL TREATMENT OF WATER CARBON-DIOXIDE VAN-DER-WAALS COMPLEX
ABASHKIN, Y
MELE, F
RUSSO, N
TOSCANO, M
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1994, 52 (04) : 1011 - 1015
[2] Substituent Effects on Cl•••N, S•••N, and P•••N Noncovalent Bonds
Adhikari, Upendra
Scheiner, Steve
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (13) : 3487 - 3497
[3] Ab initio calculations of some weakly bound dimers and complexes:: II.: The complexes of carbon dioxide with water and hydrogen sulphide
Altmann, J. A.
Ford, T. A.
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 818 (1-3): : 85 - 92
[4] ABINITIO PREDICTION OF PROPERTIES OF CO2, NH3, AND CO2=NH3
AMOS, RD
HANDY, NC
KNOWLES, PJ
RICE, JE
STONE, AJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (11) : 2186 - 2192
[5] WIDE AMPLITUDE MOTION IN THE WATER CARBON-DIOXIDE AND WATER-ACETYLENE COMPLEXES
BLOCK, PA
MARSHALL, MD
PEDERSEN, LG
MILLER, RE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (10) : 7321 - 7332
[6] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
BOYS, SF
BERNARDI, F
[J]. MOLECULAR PHYSICS, 1970, 19 (04) : 553 - &
[7] Measurement of the electric quadrupole moments of CO2 and OCS
Chetty, N.
Couling, V. W.
[J]. MOLECULAR PHYSICS, 2011, 109 (05) : 655 - 666
[8] Columberg G, 1998, MOL PHYS, V93, P215, DOI 10.1080/00268979809482205
[9] Cox A.J., 1994, J MOL STRUC-THEOCHEM, V312, P101
[10] COX AJ, 1993, NATO ADV SCI INST SE, V410, P391

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