Full-CI calculations of frequency-dependent dipole polarizabilities of ground state LiH have been performed in the imaginary frequency range 0-20 a.u. using an extended set of 109 Gaussian type orbitals (GTOs). A 32-points Gauss-Legendre quadrature of the Casimir-Polder formula over imaginary frequencies allows calculation of the dipole dispersion constants for the LiH-LiH homodimer, from which isotropic C-6 and anisotropy gamma (6) dispersion coefficients are derived for the first time
Full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state LiH and the C6 dispersion coefficients of LiH-LiH
MAGNASCO, VALERIO;FIGARI, GIUSEPPE;RUI, MARINA
2000-01-01
Abstract
Full-CI calculations of frequency-dependent dipole polarizabilities of ground state LiH have been performed in the imaginary frequency range 0-20 a.u. using an extended set of 109 Gaussian type orbitals (GTOs). A 32-points Gauss-Legendre quadrature of the Casimir-Polder formula over imaginary frequencies allows calculation of the dipole dispersion constants for the LiH-LiH homodimer, from which isotropic C-6 and anisotropy gamma (6) dispersion coefficients are derived for the first time
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