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Scaled quantum mechanical calculations of the vibrational structure of thiirane, thiirene, and their deuterated isotopomers

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
125
Issue
1
Identifiers
DOI: 10.1016/0301-0104(88)85008-0
Disciplines
  • Mathematics
  • Physics

Abstract

Abstract The scaled quantum mechanical (SQM) method for calculating the vibrational structure of molecules is applied to thiirane, thiirene, and their deuterated isotopomers. The purpose of these calculations is to test the method against the experimental spectra and recent ab initio calculations of these molecules. It is found that the SQM method implemented with the 6-31 G* basis set at the experimental geometry for the thiiranes and with the 6-31 G* set at the 6-31 G* corrected theoretical geometry for the thiirenes gives excellent agreement with experiment and with the largest of the ab initio calculations.

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