First-principles calculations of infrared spectra for three ethylene isotopologues: 13C2H4, 13C12CH4 and 12C2H3D. (June 2019)

• Record Type: Journal Article
• Authors: Viglaska, D.; Rey, M.; Delahaye, T.; Nikitin, A.V.
• Is Part Of: Journal of quantitative spectroscopy & radiative transfer. Volume 230(2019)
• Page Start: 142
• Page End: 154
• Publication Date: 2019-06
• Subjects: Variational calculations -- Isotopic substitutions -- 13C12CH4 -- 13C2H4 -- 12C2H3D -- Infrared spectra; Spectrum analysis -- Periodicals; Radiation -- Periodicals; Analyse spectrale -- Périodiques; Rayonnement -- Périodiques; Radiation; Spectrum analysis; Periodicals; 543.0858
• DOI: 10.1016/j.jqsrt.2019.04.011
• Languages: English
• ISSNs: 0022-4073

Abstract

Highlights: First ab initio line intensities for 13 C2 H4, 13 C 12 CH4 and 12 C2 H3 D. Accurate variational high-resolution infrared spectra. This work will be useful for future spectral high-resolution analysis. Graphical abstract: Abstract: Accurate variational high-resolution spectra calculations are reported for the very first time for three ethylene isotopologues, namely 13 C2 H4, 13 C 12 CH4 and 12 C2 H3 D, of symmetry D 2 h, C 2 v and Cs . Theoretical infrared spectra predictions are given at 296 K in the range [0 - 4500] cm − 1 up to J max = 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 12 C2 H4 . The construction of the complete line lists is carried out by means of isotopic and symmetry transformations corresponding to the 12 C → 13 C 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 (http://theorets.univ-reims.fr, http://theorets.tsu.ru ).