ABINITIO SCF AND CL CALCULATIONS OF THE DIPOLE-MOMENT FUNCTION OF OZONE

The constant and linear terms in a Taylor series expansion of the dipole moment function of the 1A1 ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory. © 1979 American Institute of Physics.