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

Abstract 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 XY 6 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 SF 6 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-bourgogne.fr.

[1]  Burton J. Krohn,et al.  Analysis of the ν4 (615 cm−1) region of the Fourier transform and diode laser spectra of SF6 , 1979 .

[2]  V. Boudon,et al.  High-Resolution Jet-Cooled Spectroscopy of SF6: The ν2+ ν6Combination Band of32SF6and the ν3Band of the Rare Isotopomers , 1998 .

[3]  R. McDowell,et al.  Vibrational levels and anharmonicity in SF6—I. Vibrational band analysis , 1986 .

[4]  G. Pierre,et al.  Sub-Doppler study of the v3=2 state of SF6 by infrared–infrared double resonance with a sideband spectrometer , 1997 .

[5]  J. Steinfeld,et al.  Infrared double resonance of SF6 with a tunable diode laser. II. Line shape analysis , 1981 .

[6]  C. W. Patterson,et al.  Infrared double resonance of SF6 with a tunable diode laser. III. Observations of 2ν3←ν3 transitions and collisional relaxation in v3=1 , 1982 .

[7]  Y. Matsumoto,et al.  Free jet infrared absorption spectroscopy of the ?3 band of MoF6 , 1988 .

[8]  V. Boudon,et al.  Development of the Dipole Moment and Polarizability Operators of Octahedral Molecules. , 1999, Journal of molecular spectroscopy.

[9]  E. G. Brock,et al.  Measurement and analysis of the infrared‐active stretching fundamental (ν3) of UF6 , 1985 .

[10]  Jean-Paul Champion,et al.  Spherical Top Spectra , 1992 .

[11]  J. Champion,et al.  Spherical top data system (STDS) software for the simulation of spherical top spectra , 1998 .

[12]  R. McDowell,et al.  Vibrational levels and anharmonicity in SF6—II. Anharmonic and potential constants☆ , 1986 .

[13]  Y. Matsumoto,et al.  Free jet infrared absorption spectroscopy of the nu , 1986 .

[14]  S. J. David,et al.  Analysis of the Fourier transform and diode laser spectra of the ν3 fundamental of PuF6 , 1988 .