C3v Top Data System (C3vTDS) software for spectrum simulation of XY3Z symmetric-top molecules using the group chain

✍ Scribed by A. El Hilali; Ch. Wenger; V. Boudon; M. Loëte

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 856 KB
• Volume: 111
• Category: Article
• ISSN: 0022-4073
• DOI: 10.1016/j.jqsrt.2010.01.012

✦ Synopsis

The C 3v Top Data System (C 3v TDS) program suite has been developed with the aim of studying any rovibrational band or polyad of XY 3 Z (C 3v ) 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 4v , C 2v and D 2h ). We work in the Oð3Þ*C 1v *C 3v 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 n 2 band of the 12 CH 3 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