Premium
PCILO calculations on hydrogen bonded complexes
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.560120507
Subject(s) - ab initio , chemistry , ab initio quantum chemistry methods , hydrogen , charge (physics) , intermolecular force , computational chemistry , atomic physics , molecular physics , physics , molecule , quantum mechanics , organic chemistry
The PCILO method was used to study systematically systems with the following types of intermolecular hydrogen bonds: . In all cases the PCILO method gives a correct description of the stabilization energies in a good agreement with reliable ab initio results. The PCILO calculated equilibrium distances are only somewhat smaller than the corresponding experimental or ab initio values. Qualitatively, also, the changes in the charge distributions are in accordance with the results of ab initio calculations.