BOND-FUNCTION ANALYSIS OF THE HYDROGEN BOND ENERGY IN THE LINEAR WATER DIMER
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Publisher:Ohio State University
The hydrogen bond energy of the isolated linear water dimer has been investigated from the standpoint of the bond function approximation. The resulting hydrogen bond energy is in reasonable agreement with that obtained from SCF calculations, but the bond function approach provides a simple description of the relative contributions from electrostatic, overlap repulsion, and charge transfer effects. A minimum basis set of Slater orbitals was utilized throughout.
Author Institution: Department of Chemistry, The Ohio State University
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