6533b836fe1ef96bd12a1296

RESEARCH PRODUCT

C3v Top Data System (C3vTDS) software for spectrum simulation of XY3Z symmetric-top molecules using the group chain

A. El HilaliCh. WengerMichel LoeteVincent Boudon

subject

Discrete mathematicsPhysicsRadiationbusiness.industryFortranTransition dipole momentRotational–vibrational spectroscopyAtomic and Molecular Physics and Opticssymbols.namesakeSoftwareHomogeneous spacesymbolsMoleculeSinglet statebusinessHamiltonian (quantum mechanics)computerSpectroscopycomputer.programming_language

description

Abstract The C3v Top Data System (C3vTDS) program suite has been developed with the aim of studying any rovibrational band or polyad of XY3Z (C3v) symmetric-tops molecules in a singlet electronic state. It is developed in the same way as similar programs for various molecular symmetries (Td, Oh, C4v, C2v and D2h). We work in the O ( 3 ) ⊃ C ∞ v ⊃ C 3 v 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 ν 2 band of the CH 3 12 D 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 .

yearjournalcountryeditionlanguage
2010-06-01Journal of Quantitative Spectroscopy and Radiative Transfer
https://doi.org/10.1016/j.jqsrt.2010.01.012