Molecular Selfhyphen;Consistenthyphen;Field Calculations on B4H4

摘要

The wavefunction and Hamiltonian matrix for tetrahedral B4H4have been obtained from an SCF calculation based upon accurate integrals over a minimum basis set of Slater orbitals (H exponent of 1.2). The molecule is bound by 0.43 a.u. relative to 4 BH, the overlap populations are 0.837 for BH and 0.451 for BB, and charges are minus;0.08 on B and +0.08 on H.