Quadrupole polarizability and hyperpolarizability of carbon monoxide

Abstract

We report a study of the electric dipole-quadrupole (A α,β,γ), quadrupole-quadrupole (C α,β,γδ), dipole-octopole (E α,βγδ) polarizability and the dipole-dipole-quadrupole (B α,β,γδ) hyperpolarizability of carbon monoxide. All values are obtained from finite-field self-consistent field (SCF) and fourth-order manybody perturbation theory (MP4) calculations. Our best values for the dipole-octopole polarizability areE z,zzz=60.19 andE x,xxx=−38.06e 2 a 0 4 E h −1 . For the dipole-dipole-quadrupole hyperpolarizability we reportB zz,zz=−296,B xz,xz=−170,B xx,zz=88 andB xx,xx=−178e 3 a 0 4 E h −2 .