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  • 1
    American Institute of Physics (AIP)
    Publication Date: 2016-12-02
    Description: The present study focuses on the Be 2 + , Be 2 , Be 2 − , and Be 3 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 3 P(2 s 1 2 p 1 ) state.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
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