First-principles calculations of infrared spectra for three ethylene isotopologues: 13C2H4, 13C12CH4 and 12C2H3 D. Viglaska, M. Rey, T. Delahaye, A. V.Nikitin
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ArticleSubject(s): изотопное замещение | инфракрасные спектры | изотопологи | этиленGenre/Form: статьи в журналах Online resources: Click here to access online
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Journal of Quantitative Spectroscopy and Radiative Transfer Vol. 230. P. 142-154Abstract: Accurate variational high-resolution spectra calculations are reported for the very first time for three ethylene isotopologues, namely 13C2H4, 13C12CH4 and 12C2H3D, of symmetry D2h, C2v and Cs. Theoretical infrared spectra predictions are given at 296 K in the range [0 - 4500] cm up to 40, 35 and 30, respectively. Calculations are performed using the normal-mode Eckart-Watson Hamiltonian as well as accurate potential and dipole moment surfaces initially derived for the main isotopologue 12C2H4. The construction of the complete line lists is carried out by means of isotopic and symmetry transformations corresponding to the 12C → 13C and H → D substitutions. This work will be useful for future spectral intensity analysis and all line lists will be available in the TheoReTS information system.
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Accurate variational high-resolution spectra calculations are reported for the very first time for three ethylene isotopologues, namely 13C2H4, 13C12CH4 and 12C2H3D, of symmetry D2h, C2v and Cs. Theoretical infrared spectra predictions are given at 296 K in the range [0 - 4500] cm up to 40, 35 and 30, respectively. Calculations are performed using the normal-mode Eckart-Watson Hamiltonian as well as accurate potential and dipole moment surfaces initially derived for the main isotopologue 12C2H4. The construction of the complete line lists is carried out by means of isotopic and symmetry transformations corresponding to the 12C → 13C and H → D substitutions. This work will be useful for future spectral intensity analysis and all line lists will be available in the TheoReTS information system.
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