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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
发表期刊JOURNAL OF STRUCTURAL CHEMISTRY
ISSN0022-4766
卷号56期号:2页码:216-220
摘要The 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.
部门归属[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
关键词Methyl Mercaptan (Ch3sh) Ground State Triplet State Excitation Energy Ionization Energy Electron Affinity
收录类别sci
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/75213
专题中国科学院金属研究所
通讯作者ayyu@imr.ac.cn; yypcnbe@126.com
推荐引用方式
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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