Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Athens 157 71, Greece.
J Chem Phys. 2017 Mar 14;146(10):104307. doi: 10.1063/1.4977930.
The nature of the chemical bond in BeO, BeOBe, and in their hydrogenated products HBeO, BeOH, HBeOH, BeOBeH, and HBeOBeH has been studied through single and multi reference correlation methods. In all these species, excited and ionized atomic states participate in a resonant way making chemically possible molecules that have been termed hypervalent and explain also the "incompatible" geometrical structure of some species.
通过单参考和多参考相关方法研究了 BeO、BeOBe 及其氢化产物 HBeO、BeOH、HBeOH、BeOBeH 和 HBeOBeH 中化学键的本质。在所有这些物种中，激发态和离化原子态以共振的方式参与，使得有可能形成被称为超价的分子，并解释了一些物种“不兼容”的几何结构。
