C_3v Top Data System (C_3vTDS) software for spectrum simulation of XY₃Z symmetric-top molecules using the O(3)C_∞vC_3v group chain

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• 作者：A. El Hilali ; Ch. Wenger ; V. Boudon ; M. Loë ; te
• 关键词：Symmetric molecules ; Tensorial algebra ; Vibrational extrapolation
• 刊名：Journal of Quantitative Spectroscopy and Radiative Transfer
• 出版年：2010
• 出版时间：June 2010
• 年：2010
• 卷：111
• 期：9
• 页码：1305-1315
• 全文大小：856 K

文摘

The C_3v Top Data System (C_3vTDS) program suite has been developed with the aim of studying any rovibrational band or polyad of XY₃Z (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 O(3)C_∞vC_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 ν₂ band of the 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) at jupiter.u-bourgogne.fr or through the World Wide Web at http://www.icb.cnrs.fr/OMR/SMA/SHTDS/C3VTDS.html.