Oxygen Monofluoride (OF,2pgr;): Hartreendash;Fock Wavefunction, Binding Energy, Ionization Potential, Electron Affinity, Dipole and Quadrupole Moments, and Spectroscopic Constants. A Comparison of Theoretical and Experimental Results

摘要

Selfhyphen;consistenthyphen;field wavefunctions near the Hartreendash;Fock limit have been calculated by the Roothaan expansion method for OF(2pgr;) at several internuclear separations; the total energy at the Hartreendash;Fock minimum (1.321 Aring;) was found to be minus;thinsp;174.19502 hartree. Based on the assumption that the correlation energy was approximately the same as for O2minus;, and also by interpolating the correlation energy of OF across the CF, NF, OF, and F2sequence, the binding energyDlpar;OFrpar;was deduced to be 3.0plus;0.3minus;0.8eV. A Dunham analysis of the potentialhyphen;energy curve gave values for the various spectroscopic constants. In addition, the ionization potential and electron affinity for the vertical processes, and the dipole and quadrupole moments of OFplus;(3Sgr;), OF(2pgr;), and OFminus;(1Sgr;) were also calculated.