ACCURATE ELECTRIC-DIPOLE AND QUADRUPOLE-MOMENT, DIPOLE POLARIZABILITY, AND FIRST-DIPOLE AND 2ND-DIPOLE HYPERPOLARIZABILITY OF OZONE FROM COUPLED-CLUSTER CALCULATIONS

Accurate values are reported for the dipole (mu) and quadrupole (Theta) moment, dipole (alpha) polarizability, and first (beta) and second (gamma) dipole hyperpolarizability of ozone. Electron correlation effects are accounted for via coupled cluster (CC) theory with double substitutions corrected for the effects of single and triple excitations. Electron correlation brings about a drastic change of the self-consistent field molecular orbital picture of the molecule. The final values of the Cartesian components of the dipole polarizability are, with z as the C-2 axis, alpha(xx)= 30.54, alpha(yy) = 11.96, and alpha(zz) = 14.36 e(2) alpha(0)(2)E(h)(-1). The final values of the mean first and second dipole hyperpolarizability are beta= -31.7 e(3) alpha(0)(3)E(h)(-2) and <(gamma)over bar> = 325 x 10(1) e(4) alpha(0)(4)E(h)(-3), to be compared to self-consistent field values of 20.7 e(3) alpha(0)(3)E(h)(-2) and 475 e(4) alpha(0)(4)E(h)(-3), respectively.