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• W2030882737 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." @default.
• W2030882737 created "2016-06-24" @default.
• W2030882737 creator A5040529557 @default.
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• W2030882737 date "2015-04-01" @default.
• W2030882737 modified "2023-09-23" @default.
• W2030882737 title "A refined quartic potential energy surface and large scale vibrational calculations for S0 thiophosgene" @default.
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• W2030882737 doi "https://doi.org/10.1016/j.saa.2014.12.101" @default.
• W2030882737 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25615683" @default.
• W2030882737 hasPublicationYear "2015" @default.
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