Characterization of Ground-State Wavefunctions by Measured Electronic Properties. III. A Gaussian Basis Self-Consistent-Field Calculation for Nitrogen Trifluoride

An LCAO MO SCF calculation has been carried out for nitrogen trifluoride using an uncontracted (73 / 73) Gaussian basis set. Energy parameters, dipole moment, field gradient, molecular quadrupole moment, second moments of charge, and population analysis are reported. The calculation is used to evaluate earlier wavefunctions obtained by more empirical methods. Combining experimental quadrupole-coupling-constant data with the calculated field gradient gives a nitrogen nuclear quadrupole moment of + 0.018 ± 0.003 × 10−24 cm2 which is in good agreement with earlier, less precise, estimates of this parameter.