Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 4, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4890956
Keywords
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Funding
- IDRIS computer centre of CNRS
- CINES computer centre of France
- Romeo computer centre Reims-Champagne-Ardenne
- French-Russian collaboration project SAMIA
- methane project of French Programme National de la Planetologie
- Reims University
- Tomsk State University Competitiveness Improvement Program
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Accurate variational high-resolution spectra calculations in the range 0-8000 cm(-1) are reported for the first time for the monodeutered methane ((CH3D)-C-12). Global calculations were performed by using recent ab initio surfaces for line positions and line intensities derived from the main isotopologue (CH4)-C-12. Calculation of excited vibrational levels and high-J rovibrational states is described by using the normal mode Eckart-Watson Hamiltonian combined with irreducible tensor formalism and appropriate numerical procedures for solving the quantum nuclear motion problem. The isotopic H -> D substitution is studied in details by means of symmetry and nonlinear normal mode coordinate transformations. Theoretical spectra predictions are given up to J = 25 and compared with the HITRAN 2012 database representing a compilation of line lists derived from analyses of experimental spectra. The results are in very good agreement with available empirical data suggesting that a large number of yet unassigned lines in observed spectra could be identified and modeled using the present approach. (C) 2014 AIP Publishing LLC.
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