top data system (TDS) software for spectrum simulation of asymmetric molecules

✍ Scribed by Ch. Wenger; W. Raballand; M. Rotger; V. Boudon

• Publisher: Elsevier Science
• Year: 2005
• Tongue: English
• Weight: 533 KB
• Volume: 95
• Category: Article
• ISSN: 0022-4073
• DOI: 10.1016/j.jqsrt.2004.11.012

✦ Synopsis

The D 2h TDS (D 2h Top Data System) program suite has been developed with the aim of studying any rovibrational band or polyad of X 2 Y 4 (D 2h ) asymmetric top molecules. It is based on the same principles as similar programs from our group already released for various molecular symmetries (T d ; O h ; C 4v ; C 2v ). We work in the Oð3Þ ' D 2h chain and this choice has consequences on the method used to specify the input parameters of the programs for Hamiltonian and transition moment calculations. Two examples concerning the n 12 and n 2 bands of the C 2 H 4 molecule are presented. This suite consists of a series of FORTRAN programs called by a script. The whole package is freely accessible through ftp (user anonymous) at jupiter.u-bourgogne.fr or through the World Wide Web at