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Title: Nonadiabatic calculations of ultraviolet absorption cross section of sulfur monoxide: Isotopic effects on the photodissociation reaction

Ultraviolet absorption cross sections of the main and substituted sulfur monoxide (SO) isotopologues were calculated using R-Matrix expansion technique. Energies, transition dipole moments, and nonadiabatic coupling matrix elements were calculated at MRCI/AV6Z level. The calculated absorption cross section of {sup 32}S{sup 16}O was compared with experimental spectrum; the spectral feature and the absolute value of photoabsorption cross sections are in good agreement. Our calculation predicts a long lived photoexcited SO* species which causes large non-mass dependent isotopic effects depending on the excitation energy in the ultraviolet region.
Authors:
; ;  [1] ;  [2] ;  [3] ;  [4]
  1. Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, Chiyoda Ku, Tokyo 102-8554 (Japan)
  2. P. N. Lebedev Physical Institute of Russian Academy of Science, Leninsky pr., 53, Moscow, 119991 (Russian Federation)
  3. (State University), Institutsky per., 9, Dolgoprudny Moscow region, 141700 (Russian Federation)
  4. Department of Chemistry, Faculty of Science, Niigata University, Ikarashi, Niigata 950-2181 (Japan)
Publication Date:
OSTI Identifier:
22255203
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; COUPLING; CROSS SECTIONS; DIPOLE MOMENTS; DISSOCIATION; EXCITATION; ISOTOPE EFFECTS; MATRIX ELEMENTS; PHOTOLYSIS; R MATRIX; SPECTRA; SULFUR