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Intermolecular interactions: Reliability of results obtained for small hydrogen bonded dimers by Claverie's method
Author(s) -
Czermiński Ryszard
Publication year - 1987
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.560310410
Subject(s) - intermolecular force , perturbation theory (quantum mechanics) , wave function , hydrogen , hydrogen bond , perturbation (astronomy) , computational chemistry , chemistry , molecular physics , thermodynamics , statistical physics , atomic physics , physics , molecule , quantum mechanics
Energies and geometries for a number of small hydrogen bonded dimers have been calculated by semiempirical method based on a perturbation approach. Results have been compared with experimental and the best theoretical data. A quite good description of equilibrium configurations has been obtained in every case when local multipoles from sufficiently accurate wave functions have been used. Hydrogen bond lengths have not been predicted with sufficient precision. Results indicate, however, that it should be possible to achieve improvement in the framework of the applied calculation scheme by modification of the parameter values.