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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
Source PublicationZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
ISSN0932-0784
Volume70Issue:12Pages:1025-1030
AbstractThe 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.
description.department[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
KeywordExcitation Energies Ground State And Triplet State Methyl Bromide (Ch3br) Solvent Effects
Funding OrganizationShenyang National Lab of Material Science; Ondokuz Mayis University
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/74581
Collection中国科学院金属研究所
Corresponding Authorayyu@imr.ac.cn
Recommended Citation
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.
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