Abstract
An ab initio study of the linear dihydrogen-bonded complex BeH 2⋯HCN (with BeH 2 acting as a proton acceptor) was undertaken. Equilibrium geometries, interaction energies and harmonic vibrational frequencies were computed at the SCF, MP2 and QCISD levels of theory using a 6-31++G(d) basis set. The relative stabilities of the H-bonded and D-bonded isotopomers of BeH 2⋯HCN, namely, H–Be–D⋯HCN and D–Be–H⋯HCN, were determined by differences in zero-point vibrational frequencies and it was found that H–Be–D⋯HCN was slightly favoured over with a D-Be-H⋯HCN by about 5 cm −1 at the QCISD level. The relative stabilities of the H-bonded and D-bonded species indicates that the D-bond is stronger than the H-bond, in accordance with the Buckingham–Liu theory.
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