Abstract
AbstractNonorthogonal single‐configuration and multiconfiguration ab initio calculations are carried out on the BeH2 molecule in its equilibrium (D∞h) geometry, using a highly optimized even‐tempered Slater‐type orbital (STO) basis set. The results are used as a basis for a discussion of the electronic structure of the molecule 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, 2006
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