期刊
STRUCTURAL CHEMISTRY
卷 20, 期 1, 页码 63-71出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11224-008-9392-x
关键词
Interhalogen; DFT; MP2; Cooperativity; Non-pairwise effects
资金
- Ministerio de Educacion y Ciencia [CTQ2007-61901/BQU]
- Comunidad Autonoma de Madrid [S-0505/PPQ/0225]
The clusters, up to four monomers, of the interhalogen derivatives (FCl, FBr, and ClBr) have been studied by means of ab initio and DFT methods, up to MP2/aug-cc-pVTZ computational methods. Two dispositions, linear and cyclic, of the clusters have been studied. Cooperative effects in the geometry, energy, and electron density have been observed in the linear and cyclic dispositions of these clusters. The Natural Energy Decomposition Analysis shows that the main source of the interaction corresponds to the polarization term.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据