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- W2017477265 abstract "Accurate variational high-resolution spectra calculations in the range 0-8000 cm−1 are reported for the first time for the monodeutered methane (12CH3D). Global calculations were performed by using recent ab initio surfaces for line positions and line intensities derived from the main isotopologue 12CH4. 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." @default.
- W2017477265 created "2016-06-24" @default.
- W2017477265 creator A5008894615 @default.
- W2017477265 creator A5035545760 @default.
- W2017477265 creator A5061888983 @default.
- W2017477265 date "2014-07-28" @default.
- W2017477265 modified "2023-10-01" @default.
- W2017477265 title "Accurate first-principles calculations for 12CH3D infrared spectra from isotopic and symmetry transformations" @default.
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- W2017477265 doi "https://doi.org/10.1063/1.4890956" @default.
- W2017477265 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25084919" @default.
- W2017477265 hasPublicationYear "2014" @default.
- W2017477265 type Work @default.