Molecular SCF Calculations on PH3, PO, PO−, and P2

Abstract

Wavefunctions, Hamiltonian matrices, and population analyses are obtained for PH3, PO, PO−, and P2 from accurate self-consistent-field calculations in which multicentered basis sets of Slater orbitals have been employed. The P3d exponent was optimized at 1.40 in PO and 1.10 in PO−, assuming Slater exponents for other orbitals. These 3d orbitals were found to be important in the bonding in each of these molecules. Studies were also made of dipole moments, ionization potentials, and binding energies.