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Perturbative ab initio calculations of intermolecular energies. III. The water dimer
Author(s) -
Daudey J. P.
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080104
Subject(s) - water dimer , chemistry , intermolecular force , dimer , perturbation theory (quantum mechanics) , ab initio , basis set , atomic physics , molecule , interaction energy , excited state , monomer , ab initio quantum chemistry methods , hydrogen bond , computational chemistry , molecular physics , physics , quantum mechanics , density functional theory , organic chemistry , polymer
The interaction energy between two water molecules A and B is calculated by the method described in Paper I [1], previously applied for the interaction between two helium atoms (Paper II) [2]. This interaction energy is obtained as the difference between the energies of the complex (A + B) and the monomers (A) and (B), obtained by a perturbation method. The results obtained with the perturbation developed up to the second order in a minimal atomic basis set are decomposed into classical contributions and contributions linked to the exchange possibility. Charge transfer contributions are important and the localized character of the hydrogen bond is examined. It is pointed out that the definition of the set of excited configurations for the calculation of the energies of the isolated monomers is important, especially when one tries to use a small atomic basis set. A similar effect in SCF ‐type calculations is evaluated. The contribution of higher orders is evaluated by the CIPSI method.