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Article Dans Une Revue Journal of Quantitative Spectroscopy and Radiative Transfer Année : 2003

The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules

Résumé

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.
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Dates et versions

hal-00587158 , version 1 (19-04-2011)

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Andrei Nikitin, Jean-Paul Champion, Vladimir G. Tyuterev. The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules. Journal of Quantitative Spectroscopy and Radiative Transfer, 2003, 82, pp.239--249. ⟨10.1016/S0022-4073(03)00156-0⟩. ⟨hal-00587158⟩
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