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PCILO Calculations on “true” van der Waals complexes
Author(s) -
Lochmann R.,
Hobza P.
Publication year - 1979
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.560150108
Subject(s) - dimer , intermolecular force , chemistry , van der waals force , dispersion (optics) , ethylene , alkane , energy (signal processing) , atomic physics , total energy , interaction energy , computational chemistry , crystallography , molecular physics , physics , hydrocarbon , molecule , quantum mechanics , organic chemistry , catalysis , psychology , displacement (psychology) , psychotherapist
The PCILO method was applied to complexes where dispersion energy forms the dominant attractive contribution of the intermolecular interaction energy. With alkane dimers, especially with dimers of higher alkanes (C 4 H 10 ) 2 , (C 5 H 12 ) 2 , etc., and the ethylene dimer PCILO was successful as to stabilization energy, equilibrium distance, optimal dimer structure, and energy composition. The dispersion energy part is always underestimated, however. With (X 2 ) 2 dimers (X = N, F, Cl) PCILO failed, which might be explained by the presence of lone pairs in the subsystems.