Surprising Electronic Structure of the BeH鈥?/sup> Dimer: a Full-Configuration-Interaction Study
详细信息 查看全文
- 作者：Marco Verdicchio ; Gian Luigi Bendazzoli ; Stefano Evangelisti ; Thierry Leininger
- 刊名：The Journal of Physical Chemistry A
- 出版年：2013
- 出版时间：January 10, 2013
- 年：2013
- 卷：117
- 期：1
- 页码：192-199
- 全文大小：409K
- 年卷期：v.117,no.1(January 10, 2013)
- ISSN：1520-5215
文摘
The electronic structure of the beryllium hydride anion, BeH鈥?/sup>, was investigated at valence full-configuration-interaction (FCI) level, using large cc-pV6Z basis sets. It appears that there is a deep change of the wave function nature as a function of the internuclear distance: the ion structure goes from a weakly bonded Be路路路H鈥?/sup> complex, at long distance, to a rather strongly bonded system (more than 2 eV) at short distance, having a (:Be鈥揌)鈭?/sup> Lewis structure. In this case, it is the beryllium atom that formally bears the negative charge, a surprising result in view of the fact that it is the hydrogen atom that has a larger electronegativity. Even more surprisingly, at very short distances the average position of the total electronic charge is close to the beryllium atom but on the opposite side with respect to the hydrogen position.