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

Journal Article · Tue Jan 28 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4862429· OSTI ID:22255203

Danielache, Sebastian O.; Tomoya, Suzuki; Nanbu, Shinkoh ^[1]; Kondorsky, Alexey ^[2]; Tokue, Ikuo ^[3]

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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. Department of Chemistry, Faculty of Science, Niigata University, Ikarashi, Niigata 950-2181 (Japan)

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.

• OSTI ID: 22255203
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ABSORPTION
COUPLING
CROSS SECTIONS
DIPOLE MOMENTS
DISSOCIATION
EXCITATION
ISOTOPE EFFECTS
MATRIX ELEMENTS
PHOTOLYSIS
R MATRIX
SPECTRA
SULFUR