PCILO calculation of intermolecular energies: The water dimer |
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| Authors: | Thomas H Spurling Ian K Snook |
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| Institution: | CSIRO Division of Applied Organic Chemistry, Melbourne 3001, Australia;Department of Applied Physics, Royal Melbourne Institute of Technology, Melbourne 3000, Australia |
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| Abstract: | The PCILO (perturbative configuration interaction using localized orbitals) method for approximating the electronic structure of molecules has been used with some success for calculating intramolecular interactions in large molecules where intramolecular hydrogen bonding is involved. In this note we show that the PCILO method may be used to calculate the energy of interaction between two water molecules in selected configurations. |
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