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Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue

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Abstract
The (ro)vibrational spectra of thiirane, c-C2H4S, and its fully deuterated isotopologue, c-C2D4S, have been studied by means of vibrational configuration interaction theory, VCI, its incremental variant, iVCI, and subsequent variational rovibrational calculations, RVCI, which rely on multidimensional potential energy surfaces of coupled-cluster quality including up to four-mode coupling terms. Accurate geometrical parameters, fundamental vibrational transitions and first overtones, rovibrational spectra and rotational spectroscopic constants have been determined from these calculations and were compared with experimental results whenever available. A number of tentative misassignments in the vibrational spectra could be resolved and most results for the deuterated thiirane are high-level predictions, which may guide experiments to come. Besides this, a new implementation of infrared intensities within the iVCI framework has been tested for the transitions of the title compounds and are compared with results obtained from standard VCI calculations.
Keywords
Spectroscopy, Instrumentation, Atomic and Molecular Physics, and Optics, Analytical Chemistry, Thiirane, Vibrational configuration interaction theory, Rovibrational calculations, Spectroscopic constants, CENTRIFUGAL-DISTORTION COEFFICIENTS, CORRELATED MOLECULAR CALCULATIONS, ASYMMETRIC-TOP MOLECULES, AUXILIARY BASIS-SETS, GAUSSIAN-BASIS SETS, EFFICIENT CALCULATION, ETHYLENE-OXIDE, RAMAN-SPECTRA, ENERGIES, ACCURATE

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MLA
De Vos, John, et al. “Comprehensive Quantum Chemical Analysis of the (Ro)Vibrational Spectrum of Thiirane and Its Deuterated Isotopologue.” SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol. 302, 2023, doi:10.1016/j.saa.2023.123083.
APA
De Vos, J., Schröder, B., & Rauhut, G. (2023). Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 302. https://doi.org/10.1016/j.saa.2023.123083
Chicago author-date
De Vos, John, Benjamin Schröder, and Guntram Rauhut. 2023. “Comprehensive Quantum Chemical Analysis of the (Ro)Vibrational Spectrum of Thiirane and Its Deuterated Isotopologue.” SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 302. https://doi.org/10.1016/j.saa.2023.123083.
Chicago author-date (all authors)
De Vos, John, Benjamin Schröder, and Guntram Rauhut. 2023. “Comprehensive Quantum Chemical Analysis of the (Ro)Vibrational Spectrum of Thiirane and Its Deuterated Isotopologue.” SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 302. doi:10.1016/j.saa.2023.123083.
Vancouver
1.
De Vos J, Schröder B, Rauhut G. Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY. 2023;302.
IEEE
[1]
J. De Vos, B. Schröder, and G. Rauhut, “Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue,” SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol. 302, 2023.
@article{01HP1F40851T3MX6QGN9QBHR4E,
  abstract     = {{The (ro)vibrational spectra of thiirane, c-C2H4S, and its fully deuterated isotopologue, c-C2D4S, have been studied by means of vibrational configuration interaction theory, VCI, its incremental variant, iVCI, and subsequent variational rovibrational calculations, RVCI, which rely on multidimensional potential energy surfaces of coupled-cluster quality including up to four-mode coupling terms. Accurate geometrical parameters, fundamental vibrational transitions and first overtones, rovibrational spectra and rotational spectroscopic constants have been determined from these calculations and were compared with experimental results whenever available. A number of tentative misassignments in the vibrational spectra could be resolved and most results for the deuterated thiirane are high-level predictions, which may guide experiments to come. Besides this, a new implementation of infrared intensities within the iVCI framework has been tested for the transitions of the title compounds and are compared with results obtained from standard VCI calculations.}},
  articleno    = {{123083}},
  author       = {{De Vos, John and Schröder, Benjamin and Rauhut, Guntram}},
  issn         = {{1386-1425}},
  journal      = {{SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY}},
  keywords     = {{Spectroscopy,Instrumentation,Atomic and Molecular Physics, and Optics,Analytical Chemistry,Thiirane,Vibrational configuration interaction theory,Rovibrational calculations,Spectroscopic constants,CENTRIFUGAL-DISTORTION COEFFICIENTS,CORRELATED MOLECULAR CALCULATIONS,ASYMMETRIC-TOP MOLECULES,AUXILIARY BASIS-SETS,GAUSSIAN-BASIS SETS,EFFICIENT CALCULATION,ETHYLENE-OXIDE,RAMAN-SPECTRA,ENERGIES,ACCURATE}},
  language     = {{eng}},
  pages        = {{10}},
  title        = {{Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue}},
  url          = {{http://doi.org/10.1016/j.saa.2023.123083}},
  volume       = {{302}},
  year         = {{2023}},
}

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