Electronic structure of BeH2

Non-orthogonal single-configuration and multiconfiguration ab initio calculations are carried out on the BeH2 molecule in its equilibrium (D?h) geometry, using a highly optimised even-tempered STO basis set. The results are used as a basis for a discussion of the molecule's electronic structure in modern-VB terms. A value of Re = 1.329 Å is obtained. Values are also obtained for the symmetric-stretch harmonic frequency (2053 cm-1), electric quadrupole moment (-5.60 Buckingham), and nuclear quadrupole coupling constants (-3.59 MHz for 9Be and 0.0915 MHz for 2H). © 2005 Wiley Periodicals, Inc. Int J Quantum Chem 106: 1153-1159, 2006