NEW AB-INITIO 3-DIMENSIONAL POTENTIAL OF BEHF(1A')

A new ab initio potential-energy function for BeHF has been obtained using large polarization basis sets. Electronic correlation energies were given by fourth-order Moller-Plesset perturbation theory (MP4). The transition state on the new surface is different from that reported before and the barrier height is much lower. The ab initio points have been fitted to an analytical function.