The ground state of BeH

Abstract

Digital computer calculations in SCF MO approximation on the ground state of BeH from 2.0 a.u. out to dissociation are reported. There are two MO solutions differing in the forms, energies, and populations of the 2σ and 3σ MO's. One (1σ22σ23σ) minimizes the energy out to 4.26 a.u., the other (1σ22σ'3σ'2) at larger values. Copyright © 1971 John Wiley & Sons, Inc.