A refined quartic potential energy surface and large scale vibrational calculations for S-0 thiophosgene

作者：Rashev Svetoslav^*; Moule David C

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2015, 140: 305-310.

DOI：10.1016/j.saa.2014.12.101

• Thiophosgene
• Potential energy surface
• Refined surface
• Variational vibrational calculations
• Experimental frequencies

In this work we present a full 6D quartic potential energy surface (PES) for S-0 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 (Cl2CS)-Cl-35 were reproduced quite well in the calculations, which can be regarded as a test for the feasibility of the obtained quartic PES.

• 出版日期2015-4-5