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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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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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container_issue	4
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container_title	The Journal of chemical physics
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creator	Danielache, Sebastian O Tomoya, Suzuki Kondorsky, Alexey Tokue, Ikuo Nanbu, Shinkoh
description	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.
doi_str_mv	10.1063/1.4862429
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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
title	Nonadiabatic calculations of ultraviolet absorption cross section of sulfur monoxide: isotopic effects on the photodissociation reaction
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