C2v top data system (C2v TDS) software for infrared spectrum simulation of XY2Z2 asymmetric molecules: some improvements to the TDS packages
作者： Ch. Wenger , M. Rotger , V. Boudon
DOI: 10.1016/J.JQSRT.2004.08.039
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摘要: Abstract The spherical top data system (STDS) program suite developed in Dijon has been extended with the aim of studying any rovibrational band or polyad XY 2 Z ( C v ) asymmetric molecules. We work O 3 ⊃ T d chain because these species result from substitution two ligands a corresponding “parent” and thus are relatively close to tetrahedral symmetry. choice this group consequences on method used specify input parameters programs for Hamiltonian transition moment model calculations. One example concerning ground state SO2F2 quasi-spherical molecule is presented. As before, consists series FORTRAN called by script. whole package freely accessible through ftp (user anonymous) at jupiter.u-bourgogne.fr/dist World Wide Web http://www.u-bourgogne.fr/LPUB/c2vTDS.html . Further general improvements have brought about all TDS packages (STDS, HTDS, 4 TDS) our briefly discussed present paper.
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