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Theoretical studies on the spectroscopic properties of methyl mercaptan (CH3SH)
Yu, A. -Y.; Yang, Y. -P.; ayyu@imr.ac.cn; yypcnbe@126.com
2015
Source PublicationJOURNAL OF STRUCTURAL CHEMISTRY
ISSN0022-4766
Volume56Issue:2Pages:216-220
AbstractThe properties of the ground and low-lying excited states of methyl mercaptan (CH3SH) are studied by using quantum chemistry methods. The geometric parameters and energies of the ground state and the triplet excited state are calculated in this work. It is shown that the calculated geometries of the ground and triplet state are stable and the triplet state potential energy surface has the repulsive feature. The calculated vertical excitation energies and vertical ionization potentials of methyl mercaptan are in best agreement with the experimental values. In addition, the vertical electron affinity and the adiabatic electron affinity of the CH3SH molecule are also calculated.
description.department[yu, a. -y.] chinese acad sci, inst met res, shenyang 110016, peoples r china ; [yang, y. -p.] beijing univ chem technol, state key lab organ & inorgan composites, beijing 100029, peoples r china
KeywordMethyl Mercaptan (Ch3sh) Ground State Triplet State Excitation Energy Ionization Energy Electron Affinity
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/75213
Collection中国科学院金属研究所
Corresponding Authorayyu@imr.ac.cn; yypcnbe@126.com
Recommended Citation
GB/T 7714
Yu, A. -Y.,Yang, Y. -P.,ayyu@imr.ac.cn,et al. Theoretical studies on the spectroscopic properties of methyl mercaptan (CH3SH)[J]. JOURNAL OF STRUCTURAL CHEMISTRY,2015,56(2):216-220.
APA Yu, A. -Y.,Yang, Y. -P.,ayyu@imr.ac.cn,&yypcnbe@126.com.(2015).Theoretical studies on the spectroscopic properties of methyl mercaptan (CH3SH).JOURNAL OF STRUCTURAL CHEMISTRY,56(2),216-220.
MLA Yu, A. -Y.,et al."Theoretical studies on the spectroscopic properties of methyl mercaptan (CH3SH)".JOURNAL OF STRUCTURAL CHEMISTRY 56.2(2015):216-220.
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