6533b81ffe1ef96bd1277c49
RESEARCH PRODUCT
The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules
Vl.g. TyuterevJean-paul ChampionAndrei Nikitinsubject
010504 meteorology & atmospheric sciences01 natural sciencesSpectral lineSoftwareComputer package0103 physical sciencesMoleculeSpectroscopy0105 earth and related environmental sciencesPhysics[PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph]RadiationSpectroscopic database010304 chemical physicsbusiness.industryPolyatomic ionRotational–vibrational spectroscopyMolecular spectroscopyAtmospheric applicationsAtomic and Molecular Physics and OpticsComputational physics[ PHYS.PHYS.PHYS-AO-PH ] Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph]Rotation vibrationCurve fittingbusinessInfraredGroup theorySoftwaredescription
International audience; The MIRS spectroscopic software for the modeling of ro-vibrational spectra of polyatomic molecules is presented. It is designed for the global treatment of complex band systems of molecules to take full account of symmetry properties. It includes e cient algorithms based on the irreducible tensor formalism. Predictions and simultaneous data fi tting (positions and intensities) are implemented as well as advanced options related to group theory algebra. Illustrative examples on CH3D, CH4, CH3Cl and PH3 are reported and the present status of data available is given. It is written in C++ for standard PC computer operating under Windows. The full package including on-line documentation and recent data is freely available at the URL: http://icb.u-bourgogne.fr/OMR/SMA/SHTDS/MIRS.html.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-11-01 |