ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560080104
