Local polarizabilities in molecules,based on ab initio Hartree-Fock calculations |
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| Authors: | Gunnar Karlström |
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| Institution: | (1) Department of Physical Chemistry 1, Chemical Centre, S-220 07 Lund 7, Sweden |
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| Abstract: | A method to separate the total molecular polarizability, calculated in the uncoupled Hartree-Fock approximations, into local contributions is proposed. The method is tested for H2, H2O, H2CO and C6H6 and the results are discussed. It is found that the ratio of the polarizability contributions for two atoms in a molecule almost only depends on the type of atoms and is almost independant of molecule. |
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| Keywords: | Local polarizabilities Uncoupled Hartree-Fock Induction energy |
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