SDTQ-MPPT(4) electric moments and static polarizabilities for Li2(X1Σ+g)

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Abstract
Fourth order Møller-Plesset Perturbation Theory, MPPT(4), was applied to the calculation of the quadrupole moment Θ, the dipole polarizability α, the second dipole hyperpolarizability γ and the dipole-dipole-quadrupole hyperpolarizability B of Li2(X 1Σ+ g ). In addition, LCAO-SCF values are reported for the hexadecapole moment Φ, the quadrupole-quadrupole hyperpolarizability C and the dipole-octopole hyperpolarizability E. The present study includes the dependence of the calculated values on the basis set for all properties. The correlated values of γ and B appear for the first time in the literature. The MPPT(4) values of Θ and the isotropic components of α, γ and B, calculated with a (12s9p1d1f)[6s6p1d1f] basis set, are 10·443 ea 2 0, 211 e 2 a 2 0 E -1 h , 823 × 103 e 4 a 4 0 E -3 h and -714 × 102 e 3 a 4 0 E -2 h respectively at the experimental internuclear separation of 5·051 a 0.

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