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RESEARCH PRODUCT
D2hTDS-ST Software for Stark Spectrum Simulation of X2Y4 Asymmetric-Top Molecules
Ch. WengerVincent BoudonMichel LoeteMaud RotgerM. SanzharovArnaud Rouzéesubject
Fortran02 engineering and technology01 natural sciencesSpectral linesymbols.namesakeSoftwarePolarizabilityQuantum mechanics0103 physical sciencesMoleculeSpectroscopyComputingMilieux_MISCELLANEOUScomputer.programming_languagePhysicsRadiation010304 chemical physicsbusiness.industryRotational–vibrational spectroscopy021001 nanoscience & nanotechnologyAtomic and Molecular Physics and Optics[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistryDipole[CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistryStark effect[ CHIM.THEO ] Chemical Sciences/Theoretical and/or physical chemistrysymbolsAtomic physics0210 nano-technologybusinesscomputerdescription
Abstract We present the D 2 h TDS-ST ( D 2 h -Top Data System for Stark effect) program suite with the aim to simulate Stark spectra of any IR active rovibrational polyad of X 2 Y 4 ( D 2 h ) asymmetric-top molecules. D 2 h TDS-ST consists in a series of FORTRAN programs called by scripts. For calculation of Stark spectra, we obtained the expressions of the dipole moment and polarizability operators of X 2 Y 4 molecules using a tensorial formalism. For convenience, we integrated the D 2 h TDS-ST programs into the D 2 h TDS package. The D 2 h TDS suite (including the D 2 h TDS-ST programs) is freely available at the URL: http://icb.u-bourgogne.fr/OMR/SMA/SHTDS/D2HTDS.html .
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-01-01 |