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- W2051227619 abstract "Ab initio molecular electronic structure theory has been applied to a novel class of molecular complexes, of which the neutral Li–H2O may be considered the prototype. Near the Hartree–Fock limit Li–H2O is bound by 10.4 kcal/mole relative to separated Li+H2O. Electron correlation was accounted for by large configuration interaction, and this increases the predicted dissociation energy De(Li–H2O) to 11.7 kcal. A number of related molecular systems have been investigated including Al–H2O, predicted to be bound by 4.4 kcal." @default.
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- W2051227619 date "1978-05-01" @default.
- W2051227619 modified "2023-10-18" @default.
- W2051227619 title "Electronic structure of Li–H<sub>2</sub>O and related neutral molecular complexes, including Al–H<sub>2</sub>O" @default.
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- W2051227619 doi "https://doi.org/10.1063/1.436305" @default.
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