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Calculation of intermolecular interactions within the PCILO framework using fixed wave‐functions
Author(s) -
Lochmann R.
Publication year - 1977
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.560110210
Subject(s) - intermolecular force , van der waals force , wave function , chemistry , hydrogen bond , type (biology) , computational chemistry , atomic physics , physics , molecule , organic chemistry , ecology , biology
The PCILO method was used to calculate intermolecular interactions using fixed polarities. In this way our calculations are without any iteration cycle. The investigated supermolecules involve London–van der Waals type, hydrogen bonding type, and charge transfer type interactions, respectively. Both stabilization energies and equilibrium distances are in good agreement with the calculated values using optimized wavefunctions. Also the analysis of the individual contributions to the energy reflects well the mechanism of the intermolecular interactions.