Internal rotation barrier of the XH3-H3(X, Y = C or Si) moleculesAn energy decomposition analysis study

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	Internal rotation barrier of the XH3-H3(X, Y = C or Si) moleculesAn energy decomposition analysis study
	Chang, Xin ; Su, Peifeng ; Wu, Wei ; Su PF(苏培峰) ; Wu W(吴玮)
刊名	http://dx.doi.org/10.1016/j.cplett.2014.07.036
	2014
关键词	Physical chemistry
英文摘要	In this paper, the barriers of the internal rotation in ethane, methylsilane, and disilane are investigatedby the generalized Kohn-Sham based energy decomposition analysis (GKS-EDA) scheme (P. Su, et al. J.Phys. Chem A 118 (2014) 2531). The rotation barriers and the inter-conversion energies from the threegeometrical variation processes are decomposed into the electrostatic, exchange-repulsion, polariza-tion, correlation and geometrical relaxation terms. It is concluded that the rotation barriers of the threemolecules are all dominated by exchange-repulsion (Pauli repulsion). The geometry relaxation does notmake a difference to the origin of the barrier. ? 2014 Elsevier B.V. All rights reserved.
语种	英语
出版者	Elsevier
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89883]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Chang, Xin,Su, Peifeng,Wu, Wei,et al. Internal rotation barrier of the XH3-H3(X, Y = C or Si) moleculesAn energy decomposition analysis study[J]. http://dx.doi.org/10.1016/j.cplett.2014.07.036,2014.
APA	Chang, Xin,Su, Peifeng,Wu, Wei,苏培峰,&吴玮.(2014).Internal rotation barrier of the XH3-H3(X, Y = C or Si) moleculesAn energy decomposition analysis study.http://dx.doi.org/10.1016/j.cplett.2014.07.036.
MLA	Chang, Xin,et al."Internal rotation barrier of the XH3-H3(X, Y = C or Si) moleculesAn energy decomposition analysis study".http://dx.doi.org/10.1016/j.cplett.2014.07.036 (2014).