Ab initio and DFT studies on van der Waals trimers: the OCS.(CO2)2 complexes

Journal of Computational Chemistry
H Valdés, J A Sordo

Abstract

Ab initio calculations [MP2, MP4SDTQ, and QCISD(T)] using different basis sets [6-31G(d,p), cc-pVXZ (X = D, T, Q), and aug-cc-pVDZ] and density functional theory [B3LYP/6-31G(d,p)] calculations were carried out to study the OCS.(CO2)2 van der Waals trimer. The DFT has proved inappropriate to the study of this type of systems where the dispersion forces are expected to play a relevant role. Three minima isomers (two noncyclic and one cyclic) were located and characterized. The most stable isomer exhibits a noncyclic barrel-like structure whose bond lengths, angles, rotational constants, and dipole moment agree quite well with the corresponding experimental values of the only structure observed in recent microwave spectroscopic studies. The energetic proximity of the three isomers, with stabilization energies of 1442, 1371, and 1307 cm-1, respectively, at the CBS-MP2/cc-pVXZ (X = D, T, Q) level, strongly suggests that the two unobserved structures should also be detected as in the case of the (CO2)3 trimer where both noncyclic and cyclic isomers have been reported to exist. The many-body symmetry-adapted perturbation theory is employed to analyze the nature of the interactions leading to the formation of the different structures....Continue Reading

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Citations

Sep 4, 2012·The Journal of Chemical Physics·Weiqi LiXiudong Sun
Aug 11, 2006·Organic Letters·Matthew D WodrichPaul von Ragué Schleyer
Sep 30, 2003·Journal of Computational Chemistry·Hua ZhuGuosen Yan
Jun 6, 2006·Journal of Computational Chemistry·Annia Galano, J Raúl Alvarez-Idaboy
Nov 9, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Katarzyna GrzechnikZofia Mielke
Jul 8, 2011·Journal of Computational Chemistry·Xiao Wei ShengEvert Jan Baerends
Jun 15, 2011·Physical Chemistry Chemical Physics : PCCP·M RezaeiA R W McKellar
Jun 24, 2010·The Journal of Physical Chemistry. a·J Norooz OliaeeN Moazzen-Ahmadi
Nov 17, 2010·The Journal of Physical Chemistry. a·J Norooz OliaeeN Moazzen-Ahmadi
Jan 18, 2013·The Journal of Physical Chemistry. a·J Norooz OliaeeA R W McKellar
Aug 19, 2007·The Journal of Physical Chemistry. a·Jingyao Liu, John R Barker
Sep 1, 2005·Journal of Chemical Theory and Computation·Lyuben ZhechkovHelio A Duarte

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