Electric moments, polarizabilities and hyperpolarizabilities for carbon disulfide (SCS) from accurate SCF calculations

Abstract

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 Θ zz =2.4254 e a 2 0 and Φ zzzz =140.12 e a 4 0, respectively. For the longitudinal and transversal component of the dipole polarizability, α zz =93.14 and α xx =36.58 e 2 a 2 0 E − h. For the mean values of the quadrupole polarizability ( C αβ,γδ), the dipole hyperpolarizability (γ αβγδ) and the quadrupole hyperpolarizability ( B αβ,γδ), C̄=412 e 2 a 4 0 E − 1 h, ▪ = 10520 e 4 a 4 0 E −3 h and B̄=−1580 e 3 a 4 0 E −2 h, respectively. For the dipole—octopole polarizability, E z, zzz =1026.7 and E x, xxx =−398.1 e 2 a 4 0 E −1 h.