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
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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). |
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