MCSCF nuclear magnetic shieldings and spin-rotation constants of 17O in 16O 17O 16O and 17O 16O 16O

The nuclear magnetic shieldings of ozone and the 17O nuclear spin-rotation constants for the two isotopomers 16O 17O 16O and 17O 16O 16O have been calculated using the multiconfigurational self-consistent field response approach. A large basis set together with a restricted active space wavefunction involving more than thirteen million determinants in the largest calculation have been used. Origin dependencies were eliminated by using London atomic orbitals for the chemical shieldings and rotational London atomic orbitals for the spin-rotation constants. We compare our results for the shieldings both with experiment and other accurate theoretical results. For the 17O nuclear spin-rotation constants of the two isotopomers of ozone we present fully ab initio estimates, which we compare to recent experimentally determined values.