A Comprehensive Theoretical Investigation of the Molecular Properties of Methyl Bromide (CH3Br)

IMR OpenIR

	A Comprehensive Theoretical Investigation of the Molecular Properties of Methyl Bromide (CH3Br)
	Yu, Ang-Yang; Efil, Kursat; Yang, Rui; Hu, Qing-Miao; ayyu@imr.ac.cn
	2015
发表期刊	ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
ISSN	0932-0784
卷号	70 期号:12 页码:1025-1030
摘要	The properties of the ground and the lowest excited state of methyl bromide (CH3Br) have been studied with and without inclusion of the solvent effects in this work. The geometric parameters, energies, and frequencies of the ground state and the triplet state are calculated by using the MP2(full)/6-311++G level of theory. The vertical excitation for the singlet state is also investigated. It is found that the theoretical results performed by the TDDFT/B3P86/6-311++G method are in the best agreement with the experimental results. In addition, the dissociation energy of CH3Br molecule is computed at MP2(full)/6-311++G** level of theory for the gas phase and in water. The ionisation potential (IP), electron affinity (EA), electronegativity (chi), electrophilicity index (omega), hardness (eta), softness (S), and chemical potential (mu) values are calculated from HOMO-LUMO energies both in the gas phase and in solvent (water). These theoretical results could serve as a guide for future experimental investigations.
部门归属	[yu, ang-yang ; yang, rui ; hu, qing-miao] chinese acad sci, inst met res, shenyang 110016, peoples r china ; [efil, kursat] ondokuz mayis univ, dept chem, fac arts & sci, tr-55139 samsun, turkey ; [efil, kursat] canik basari univ, fac arts & sci, dept mol biol & genet, tr-55080 samsun, turkey
关键词	Excitation Energies Ground State And Triplet State Methyl Bromide (Ch3br) Solvent Effects
资助者	Shenyang National Lab of Material Science; Ondokuz Mayis University
收录类别	sci
语种	英语
WOS记录号	WOS:000368086700005
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/321006/74581
专题	中国科学院金属研究所
通讯作者	ayyu@imr.ac.cn
推荐引用方式 GB/T 7714	Yu, Ang-Yang,Efil, Kursat,Yang, Rui,et al. A Comprehensive Theoretical Investigation of the Molecular Properties of Methyl Bromide (CH3Br)[J]. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES,2015,70(12):1025-1030.
APA	Yu, Ang-Yang,Efil, Kursat,Yang, Rui,Hu, Qing-Miao,&ayyu@imr.ac.cn.(2015).A Comprehensive Theoretical Investigation of the Molecular Properties of Methyl Bromide (CH3Br).ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES,70(12),1025-1030.
MLA	Yu, Ang-Yang,et al."A Comprehensive Theoretical Investigation of the Molecular Properties of Methyl Bromide (CH3Br)".ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES 70.12(2015):1025-1030.