Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Athens 157 71, Greece.
J Chem Phys. 2016 Dec 7;145(21):214302. doi: 10.1063/1.4967819.
The present study focuses on the Be2+, Be, Be2-, and Be species with the aim to unveil their bonding pattern. The ground states of the above molecules are examined mainly through multi reference configuration interaction methods using an aug-cc-pVQZ basis set. Previous work is scrutinized with an eye to the instability problems inherent in various Hartree-Fock schemes. Under this point of view, we rationalize previous findings and put them in a unified context of what and why should be done in similar hard to crack cases. In all the above species, the covalently bound ground states are formed just because the Be atom is found in its first excited P(2s2p) state.
本研究专注于 Be2+、Be、Be2-和 Be 物种，旨在揭示它们的成键模式。主要通过使用 aug-cc-pVQZ 基组的多参考组态相互作用方法来检查上述分子的基态。我们仔细研究了以前的工作，以关注各种 Hartree-Fock 方案固有的不稳定性问题。从这个角度来看，我们合理化了以前的发现，并将它们置于一个统一的框架中，说明在类似难以解决的情况下应该做什么和为什么要做。在所有上述物种中，形成共价键的基态只是因为 Be 原子处于其第一激发 P(2s2p)态。
