The calculation of London coefficients by the variation-perturbation method |
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Authors: | Valerio Magnasco Michele Battezzati Roberto Austi |
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Affiliation: | Istituto di Chimica Industriale dell''Università, 16132 Genoa, Italy |
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Abstract: | The London coefficients for the dispersion interaction between LiLi, BeBe and LiBe are calculated by the variation-perturbation method using the whole atomic hamiltonian as H0 and the Hartree-Fock approximation for the upper turbed wavefunction ?0. A single excited valence configuration with optimized orbital exponents gives accurate results for Li, whereas comparable accuracy for Be is obtained when part of the valence correlation energy in the ground as well as in the excited state is accounted for through a limited configuration interaction. |
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