Molecular SCF Calculations on PH3, PO, POminus;, and P2

摘要

Wavefunctions, Hamiltonian matrices, and population analyses are obtained for PH3, PO, POminus;, and P2from accurate selfhyphen;consistenthyphen;field calculations in which multicentered basis sets of Slater orbitals have been employed. The P3dexponent was optimized at 1.40 in PO and 1.10 in POminus;, assuming Slater exponents for other orbitals. These 3dorbitals 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.