Ab initio potential energy surface and predicted microwave spectra for Ar--OCS dimer and structures of Arn--OCS (n = 2-14) clusters

Journal of Computational Chemistry
Hua ZhuDaiqian Xie

Abstract

An ab initio potential energy surface for the Ar--OCS dimer was calculated using the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)] with a large basis set containing bond functions. The interaction energies were obtained by the supermolecular approach with the full counterpoise correction for the basis set superposition error. The CCSD(T) potential was found to have two minima corresponding to the T-shaped and the collinear Ar--SCO structures. The two-dimensional discrete variable representation method was employed to calculate the rovibrational energy levels for five isotopomers Ar--OCS, Ar--OC34S, Ar--O13CS, Ar--18OCS, and Ar--17OCS. The calculated pure rotational transition frequencies for the vibrational ground state of the five isotopomers are in good agreement with the observed values. The corresponding microwave spectra show that the b-type transitions (Delta Ka = +/-1) are significantly stronger than the a-type transitions (Delta Ka = 0). Minimum-energy structures of the Ar2--OCS trimer were been determined with MP2 optimization, whereas the minimum-energy structures of the Arn--OCS clusters with n = 3-14 were obtained with the pairwise additive potentials. It was found th...Continue Reading

References

Sep 21, 2002·Science·Jian TangWolfgang Jäger
May 7, 2003·Physical Review Letters·Saverio MoroniStefano Baroni
Sep 30, 2003·Journal of Computational Chemistry·Hua ZhuGuosen Yan
Aug 31, 2004·The Journal of Chemical Physics·F Paesani, K B Whaley
Jul 13, 2005·The Journal of Chemical Physics·Hua ZhuDaiqian Xie

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Citations

Oct 7, 2011·The Journal of Chemical Physics·Eryin FengWuying Huang
Aug 11, 2007·The Journal of Chemical Physics·Zhenhong YuWolfgang Jäger
Nov 9, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Katarzyna GrzechnikZofia Mielke
Feb 27, 2020·Physical Chemistry Chemical Physics : PCCP·Peter KrausJens-Uwe Grabow
Jan 5, 2018·The Journal of Physical Chemistry. a·P KrausI Frank

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