Extension of the MIRS computer package for the modeling of molecular spectra: From effective to full ab initio ro-vibrational Hamiltonians in irreducible tensor form

Journal of Quantitative Spectroscopy and Radiative Transfer

Volumn 113, Issue 11, 2012, Pages 1034-1042

  Nikitin, A V ^a   Rey, M ^c   Champion, J P ^b   Tyuterev, Vl G ^c  

^a V E ZUEV INSTITUTE OF ATMOSPHERIC OPTICS   (Russian Federation)

^b UNIVERSITÉ DE BOURGOGNE   (France)

^c UNIVERSITÉ DE REIMS CHAMPAGNE ARDENNE   (France)

Author keywords

Ab initio calculations; Computational spectroscopy; Effective Hamiltonians; High resolution infrared spectroscopy; Irreducible tensors; Molecular symmetry; Polyads; Vibration rotation spectroscopy

Indexed keywords

AB INITIO CALCULATIONS; COMPUTATIONAL SPECTROSCOPY; EFFECTIVE HAMILTONIAN; HIGH RESOLUTION; IRREDUCIBLE TENSORS; MOLECULAR SYMMETRY; POLYADS; VIBRATION-ROTATION SPECTROSCOPY;

ALGORITHMS; CALCULATIONS; FORECASTING; HAMILTONIANS; INFRARED SPECTROSCOPY; MASS SPECTROMETRY; MOLECULAR SPECTROSCOPY; MOLECULES;

TENSORS;

ALGORITHM; INFRARED SPECTROSCOPY; MODELING; ROTATION; SOFTWARE; SYMMETRY; VIBRATION;

EID: 84860919065     PISSN: 00224073     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jqsrt.2012.01.027     Document Type: Article

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