title: A refined quartic potential energy surface and large scale vibrational calculations for S0 thiophosgene.
abstract: In this work we present a full 6D quartic potential energy surface (PES) for S0 thiophosgene in curvilinear symmetrized bond-angle coordinates. The PES was refined starting from an ab initio field derived from acc-pVTZ basis set with CCSD(T) corrections for electron correlation. In the present calculations we used our variational method that was recently tested on formaldehyde and some of its isotopomers, along with additional improvements. The lower experimentally known vibrational levels for 35Cl2CS were reproduced quite well in the calculations, which can be regarded as a test for the feasibility of the obtained quartic PES.
authors.affiliation: Institute of Solid State Physics, Bulgarian Academy of Sciences, Tsarigradskochaussee 72, 1784 Sofia, Bulgaria. Electronic address: RASHEV@ISSP.BAS.BG.
authors.forename: Svetoslav
authors.initials: S
authors.lastname: Rashev
authors.affiliation: Department of Chemistry, Brock University, St. Catharines, ON L2S3A1, Canada.
authors.forename: David C
authors.initials: DC
authors.lastname: Moule
mesh_terms: D000465:Algorithms; D004583:Electrons; D005557:Formaldehyde / Q000737:chemistry; D010705:Phosgene / Q000031:analogs & derivatives* / Q000737:chemistry; D011789:Quantum Theory
chemical_list: C016145:thiophosgene; D010705:Phosgene; D005557:Formaldehyde
keywords: Experimental frequencies; Potential energy surface; Refined surface; Thiophosgene; Variational vibrational calculations