화학공학소재연구정보센터
Chemical Physics Letters, Vol.363, No.5-6, 540-543, 2002
Full-CI calculation of imaginary frequency-dependent dipole-quadrupole polarizabilities of ground state LiH and the C-7 dispersion coefficients of LiH-LiH
Full-Cl calculations of frequency-dependent dipole and dipole-quadrupole polarizabilities of ground state LiH have been performed in the imaginary frequency range 0-56 a.u. using a set of 58 Gaussian type orbitals (GTOs) giving a Full-Cl dimension of about 700.000 determinants in each symmetry-adapted subspace. A 16-point Gauss-Legendre quadrature of the Casimir-Polder formula over imaginary frequencies allows calculation of the dipole-quadrupole dispersion constants for the LiH-LiH homodimer, from which C-7 dispersion coefficients are derived for the first time. (C) 2002 Elsevier Science B.V. All rights reserved.