Theoretical Study of the Electronic Spectrum of Disulfur Monoxide

被引：3
作者：
Cobos, Carlos J. [1 ]
Croce, Adela E. [1 ]
机构：
[1] Natl Univ La Plata, Fac Exact Sci, Dept Chem, Res Inst Theoret & Appl Phys Chem, RA-1900 La Plata, Buenos Aires, Argentina
来源：
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES | 2014年 / 69卷 / 5-6期
关键词：
S2O; Absorption Spectra; TD-DFT; EOM-CCSD; ABSORPTION-SPECTRUM; SULFUR MONOXIDE; S2O; SPECTROSCOPY; BANDS;
D O I：
10.5560/ZNA.2014-0009
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The near ultraviolet-visible absorption spectrum of disulfur monoxide (S2O) has been theoretically studied by using the time-dependent density functional theory (TD-DFT) and the equation of motion coupled-cluster singles and doubles approach (EOM-CCSD) combined with the AUG-cc-PVQZ basis set. From this, analytical expressions for the absorption coefficient over the 250-340 nm range are reported for the first time. The computed molecular structure and the vibrational frequencies for the ground and third electronically excited state S2O (C(1)A'), responsible of the observed spectrum, are compared with available data.
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页码：215 / 219
页数：5
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