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Interaction energy for openhyphen;shell systems

机译:Interaction energy for openhyphen;shell systems

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General expressions necessary for direct calculation of damped multipolar atomic interaction energies are presented. Theabinitiomethod requires the computation of the zeroth and first order wave functions of each atom and can be easily applied to the interaction of openhyphen;shell atoms. Applications of this technique are given here for the case of the dipolendash;dipole interaction of O(1S) with O(1S,1D, and3P) and, using effective core potentials, Hg(1S) with Hg(1Sand3P).

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