期刊
CHEMICAL PHYSICS LETTERS
卷 422, 期 4-6, 页码 334-339出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2006.01.120
关键词
-
The physical nature of intermolecular interactions in hydride bonded complexes BeH2...Li+, BeH2... Na+ and BeH2...Mg2+ has been examined using 'Atoms in Molecules' (AIM) approach as well as variation-perturbation partitioning of interaction energy. Results obtained at MP2 theory level within series of correlation consistent basis sets: aug-cc-pVDZ, aug-cc-pVTZ and aug-cc-pVQZ yielded binding energies in the range 10-60 kcal/mol, which may indicate possible essential role of hydride bonding in crystal packing. AIM results and the relative magnitude of interaction energy components indicate the unique features of hydride bonds in contrast to its counterparts - the hydrogen and dihydrogen bonding. However, hydride bonds seem to be very similar to agostic interactions. (c) 2006 Elsevier B.V. All rights reserved.
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