Self-consistent-field wave functions, energies, multipole moments, diamagnetic susceptibility and shielding tensors, and electric field gradient tensors for nitrogen dioxide and ozone

Publisher Website
Google Scholar
Abstract
Using basis sets of ‘ double zeta plus polarization ’ quality, non-empirical self-consistent-field calculations have been carried out on the ground states of NO2 and O3. The computed total energies, -204·0679 and -224·3093 hartree, are the lowest reported to date for these molecules and are estimated to lie about 0·06 hartree above the respective Hartree-Fock limits. Calculations were also carried out without d (or polarization) functions and it was determined that (a) d functions are about three times more important on the central atom than on the terminal oxygens in both molecules and (b) d functions are 2·5 to 3 times less important in O3 than in SO2. Calculated second moments of the electronic charge distribution and diamagnetic susceptibilities are in good to excellent agreement with experiment for ozone. Dipole moments for both molecules and quadrupole coupling constants for NO2 are only in qualitative agreement with experiment. The calculated molecular quadrupole moments of O3, for reasons not understood, are in poor agreement with the experimental values. A large number of molecular properties are predicted for which no experimental values are presently available.

This publication has 31 references indexed in Scilit: