Highly-spherical Top Data System (HTDS) software for spectrum simulation of octahedral XY6 molecules

The Spherical Top Data System (STDS) program suite developed in Dijon has been extended into two directions. First, the vibrational extrapolation is now possible for any kind of polyad scheme, this one being fully specified in the input parameters of the programs for hamiltonian and transition moment model calculations. This was not the case of the preceding version which was based on the polyad scheme of methane. Secondly, it is now possible to study any band and polyad of XY6 molecule for which a complete treatment in the O-h group is made. Up to now, only some vibrational levels of these molecules (F-1u levels in particular) could be studied using equivalences with the T-d group. Some examples mainly concerning the SF6 molecule are presented. As before, this suite is composed of a series of FORTRAN programs called by a UNIX script. The whole package is freely accessible through ftp (user anonymous) at jupiter.u-bour-gogne.fr. (C) 2000 Elsevier Science Ltd. All rights reserved.