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...

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Bibliographic Details
Published in:The Journal of chemical physics 2014-01, Vol.140 (4), p.044319-044319
Main Authors: Danielache, Sebastian O, Tomoya, Suzuki, Kondorsky, Alexey, Tokue, Ikuo, Nanbu, Shinkoh
Format: Article
Language:English
Subjects:
ABSORPTION
Absorption cross sections
COUPLING
CROSS SECTIONS
DIPOLE MOMENTS
DISSOCIATION
EXCITATION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
ISOTOPE EFFECTS
Mathematical analysis
MATRIX ELEMENTS
Photoabsorption
Photodissociation
PHOTOLYSIS
R MATRIX
SPECTRA
SULFUR
Sulfur oxides
Ultraviolet absorption
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Summary: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 (32)S(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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4862429