C 3 v Top Data System (C 3 vTDS) software for spectrum simulation of XY 3Z symmetric-top molecules using the [formula omitted] group chain

Abstract

The C 3 v Top Data System ( C 3 v TDS) program suite has been developed with the aim of studying any rovibrational band or polyad of XY 3Z ( C 3 v ) symmetric-tops molecules in a singlet electronic state. It is developed in the same way as similar programs for various molecular symmetries ( T d , O h , C 4 v , C 2 v and D 2 h ). We work in the O ( 3 ) ⊃ C ∞ v ⊃ C 3 v group chain and this choice has consequences on the method used to specify the input parameters for Hamiltonian and transition moment calculations. One example concerning the ν 2 band of the CH 3 12 D symmetric-top molecule is presented. This package consists in a series of FORTRAN programs called by scripts. The whole package is freely accessible through ftp (user anonymous) at jupiter.u-bourgogne.fr or through the World Wide Web at http://www.icb.cnrs.fr/OMR/SMA/SHTDS/C3VTDS.html.