期刊
JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4862429
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资金
- MEXT, Japan [12835147, 12941651, 23224013]
- Russian Foundation for Basic Research [13-08-01193]
- Grants-in-Aid for Scientific Research [23224013, 24740364] Funding Source: KAKEN
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 (SO)-S-32-O-16 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. (C) 2014 AIP Publishing LLC.
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