Electronic Structure of CO and BF

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Abstract
Single‐determinantal self‐consistent‐field wavefunctions calculated by the expansion method are reported for the ground state of CO and BF. These calculations were performed at four different internuclear distances, including the experimental equilibrium internuclear distance. Exponents are optimized at all four distances. Potential curves and dipole‐moment curves are obtained. From the potential curve, spectroscopic constants are calculated via the Dunham analysis. An SCF calculation was then performed at the calculated Re . Exponents are also optimized. Expectation values of a number of one‐electron operators, including the electric dipole moment, the gradient of the electric field at the nucleus, and the Hellmann—Feynman force, are presented and compared with experimental data available. Contour diagrams for the total charge densities and orbital charge densities are included.