Orbital Description and Properties of the BH Molecule

Abstract

The ground statewavefunction of the BH system has been investigated as a function of internuclear distance. The electronic wavefunctions were calculated using the G1 and SOGI methods. These methods yield an orbital description of the wavefunction which is used to interpret the bonding and the changes in properties of the molecule. The effect of spatial symmetry restrictions was investigated, and it was found that allowing π character into the orbitals provides a significant improvement in the description of the BH molecular system. Also reported are the dipole moment,quadrupole moment, electric field gradient, and some other properties as a function of the internuclear distance. In addition, we compare the orbitals of BH and BH2 and find that the use of G1 atomic and molecular orbitals allows a qualitatively useful discussion of molecular geometry and symmetry.