Abstract
The interaction energy between the Li+ ion and the water molecule has been studied at the ab initio SCF+MBPT(2) level in localized representation.
The result obtained for the SCF interaction energy calculated by basis set of moderate size shows that the counter-poise correction reduces this quantity by about 30%.
The correlation energy contributions have been computed accordingly to the localized molecular orbitals (LMOs).
Some interesting results were obtained for the interpair-correlation energy quantities between the Li+ and the LMOs of the H2O molecule.
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Dedicated to Prof. R. Gáspár on his 70th birthday
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Ozoróczy, Z., Kozmutza, C. & Kapuy, E. Theoretical investigation of the interaction energy in the Li++H2O ionic complex. Acta Physica Hungarica 70, 345–350 (1991). https://doi.org/10.1007/BF03054148
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DOI: https://doi.org/10.1007/BF03054148