6533b86dfe1ef96bd12c9d6d
RESEARCH PRODUCT
top data system (TDS) software for spectrum simulation of asymmetric molecules
W. RaballandCh. WengerVincent BoudonMaud Rotgersubject
PhysicsDiscrete mathematicsRadiationFortranbusiness.industryTransition dipole momentRotational–vibrational spectroscopyAtomic and Molecular Physics and Opticssymbols.namesakeSoftwareHomogeneous spacesymbolsMoleculeHamiltonian (quantum mechanics)businesscomputerSpectroscopycomputer.programming_languagedescription
Abstract The D 2 h TDS ( D 2 h Top Data System) program suite has been developed with the aim of studying any rovibrational band or polyad of X 2 Y 4 ( D 2 h ) asymmetric top molecules. It is based on the same principles as similar programs from our group already released for various molecular symmetries ( T d , O h , C 4 v , C 2 v ). We work in the O ( 3 ) ⊃ D 2 h 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 ν 12 and ν 2 bands of the C 2 H 4 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 http://www.u-bourgogne.fr/LPUB/d2hTDS.html
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2005-11-01 | Journal of Quantitative Spectroscopy and Radiative Transfer |