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Nonadditivity of interaction in water trimers
Author(s) -
Clementi E.,
Kołos W.,
Lie G. C.,
Ranghino G.
Publication year - 1980
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.560170302
Subject(s) - counterpoise , trimer , basis (linear algebra) , interaction energy , superposition principle , gaussian , basis set , chemistry , energy (signal processing) , computational chemistry , sto ng basis sets , linear combination of atomic orbitals , range (aeronautics) , statistical physics , molecular physics , physics , mathematics , quantum mechanics , materials science , dimer , molecule , geometry , density functional theory , organic chemistry , composite material
The energy of (H 2 O) 3 has been calculated for 29 geometrical configurations of the trimer using the SCF LCAO MO method and extended as well as minimal basis sets of Gaussian functions. For two configurations two intermediate basis sets have also been tested. The results show the nonadditive component of the interaction energy to be small. They also indicate that fairly reliable results for the trimer can be obtained using minimal basis sets and the counterpoise method to eliminate the basis set superposition error. The nonadditive contribution to the interaction energy is shown to be mainly due to the long‐range induction interaction.