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

作者：Danielache Sebastian O^*; Tomoya Suzuki; Kondorsky Alexey; Tokue Ikuo; Nanbu Shinkoh

来源：Journal of Chemical Physics, 2014, 140(4): 044319.

DOI：10.1063/1.4862429

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.

• 出版日期2014-1-28