ELECTRIC MOMENTS, POLARIZABILITIES AND HYPERPOLARIZABILITIES FOR CARBON-DISULFIDE (S=C=S) FROM ACCURATE SCF CALCULATIONS

Electric multipole moments, polarizabilities and hyperpolarizabilities for carbon disulfide (S=C=S) were calculated from accurate SCF wavefunctions. The best values obtained for the quadrupole and hexadecapole moment are THETA(zz) = 2.4254 e a0(2) and PHI(zzzz) = 140.12 e a0(4), respectively. For the longitudinal and transversal component of the dipole polarizability, alpha(zz) = 93.14 and alpha(xx) = 36.58 e2 a0(2) E(h)-1. For the mean values of the quadrupole polarizability (C(alphabeta,gammadelta) the dipole hyperpolarizability (gamma(alphabetagammadelta)) and the quadrupole hyperpolarizability (B(alphabeta,gammadelta), CBAR = 412 e2 a0(4) E(h)-1, gammaBAR = 10520 e4 a0(4) E(h)-3 and BBAR = -1580 e3 a0(4) E(h)-2, respectively. For the dipole-octopole polarizability, E(z,zzz) = 1026.7 and E(x,xxx) = -398.1 e2 a0(4) E(h)-1.