Ab Initio Studies on BeH+ (X1Σ+)

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Abstract
A 38-configuration wavefunction was calculated for BeH+(X 1Σ+) at R = 2.48 bohr, the experimental equilibrium R distance, to give an energy of − 14.92196 hartree and an electric moment of 1.578 a.u. This function gave 79% of the binding energy and 73% of the correlation energy. Comparative studies were made with the important zeroth-order configurations, Be+(2S)H(2S), Be+(2P)H(2S), Be2+(1S)H−(1S), and Be(1S)H+, and with previous work on the LiH(X 1Σ+) molecule. The polar nature of BeH+ appears to be best described in terms of a valence-bond picture, where (2s–2pgu) hybridization amply explains the charge transfer.

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