Electric properties of chlorine

Abstract

We have calculated near-Hartree-Fock values for the independent components of all electric multipole moment and polarizability tensors, up to the fourth rank, of ground state chlorine, Cl 2(X 1Σ g +). Using a large carefully optimized basis set consisting of [8s6p5d2l or 152 contracted gaussian-type functions, we obtained Θ zz = 2.2696 e a 0 2 and Φ zzz = 80.25 e a 0 4 for the quadrupole and hexadecapole moments respectively. For the isotropic and anisotropic components of the dipole polarizability our values are α = 29.94 and Δα = 18.16 e 2 a 0 2 E h −1. For the isotropic components of the quadrupole polarizability, the second dipole hyperpolarizability and the dipole-dipole-quadrupole hyperpolarizability we report C = 162.56 e 2 a 0 4 E h −1, γ = 3472 e 4 a 0 4 E h −3 and B = −569 e 3 a 0 3 E h −2. Finally, for the longitudinal and transverse components of the dipole-octopole polarizability we report E z, zzz = 327.8 and E x, xxx = −138.1 e 2 a 0 4 E h −1. All values pertain to the experimental equilibrium bond length of 1.988 Å.