AB initio calculations on intermolecular forces. The systems He…HF and He…H2O |
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| Authors: | Hans Lischka |
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| Affiliation: | Institut für Physikalische Chemie und Elektrochemie, Abteilung für Theoretische Chemie, Universität Karlsruhe, D-75 Karlsruhe, Germany |
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| Abstract: | The interaction energy between a He atom and a polar molecule (HF, H2O) is calculated with a gaussian basis set both in the SCF approximation and with the inclusion of the intersystem correlation energy. The long range behaviour of the interaction energy is compared with results from perturbation theory. |
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