6533b855fe1ef96bd12b06c2

RESEARCH PRODUCT

C4v Top Data System (C4v TDS) software for infrared spectrum simulation of XY5Z symmetric molecules

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Abstract The Highly spherical Top Data System program suite developed in Dijon has been extended in the aim of studying any rovibrational band or polyad of XY5Z (C4v) symmetric top molecules. We work in the O(3)⊃Oh⊃C4v chain because most of these species result from the substitution of one ligand of the corresponding spherical tops and thus are relatively close to octahedral symmetry. The choice of this group chain has consequences in the way in which it is used to specify the input parameters of the programs for Hamiltonian and transition moment model calculations. One example concerning the ν1/ν8 dyad of the SF 5 35 Cl molecule is presented. As before, this suite consists of a series of FORTRAN programs called as 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.u-bourgogne.fr/LPUB/c4vTDS.html .