Article ID Journal Published Year Pages File Type
9599044 Journal of Quantitative Spectroscopy and Radiative Transfer 2005 18 Pages PDF
Abstract
The D2hTDS (D2hTop Data System) program suite has been developed with the aim of studying any rovibrational band or polyad of X2Y4 (D2h) asymmetric top molecules. It is based on the same principles as similar programs from our group already released for various molecular symmetries (Td, Oh, C4v, C2v). We work in the O(3)⊃D2h 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 ν12 and ν2 bands of the C2H4 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
Related Topics
Physical Sciences and Engineering Chemistry Spectroscopy
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