Theoretical studies on the spectroscopic properties of methyl mercaptan (CH3SH)

IMR OpenIR

	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
ISSN	0022-4766
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
WOS记录号	WOS:000355235600003
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
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.