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Electronic correlation contribution to the three‐body potentials for water trimers
Author(s) -
Habitz P.,
Bagus P.,
Siegbahn P.,
Clementi E.
Publication year - 1983
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.560230509
Subject(s) - hartree–fock method , correlation , basis set , electronic correlation , basis (linear algebra) , atomic physics , physics , molecule , chemistry , molecular physics , computational chemistry , quantum mechanics , mathematics , geometry
A number of trimers of water molecules have been computed with an extended basis set in the Hartree–Fock and in the direct CI approximations. It has been verified that the three‐body interaction energy can be calculated within the Hartree–Fock method. Therefore, the correlation corrections to the Hartree–Fock level are essentially additive and do not contribute significantly to three‐body effects.