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Calculation of intermolecular interactions within the PCILO framework
Author(s) -
Lochmann R.,
Weller T.
Publication year - 1976
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.560100519
Subject(s) - intermolecular force , chemistry , dimer , van der waals force , nonane , hydrogen bond , mole , intermolecular interaction , water dimer , computational chemistry , interaction energy , crystallography , stereochemistry , molecule , organic chemistry
The PCILO method was used to calculate the intermolecular interaction of London–van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. The stabilization energies of the calculated supermolecules are: 0.85 kcal · mole −1 for the nonane dimer, 4.15 kcal · mole −1 for the water dimer, and 3.60 kcal · mole −1 for the butene‐2‐ cis ‐Li + complex.The analysis of the individual contributions of the energy reflects well the mechanism of the intermolecular interaction.