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On the calculation of London–Van der Waals interactions in a monopole‐bond polarizability approximation with application to interaction between purine and pyrimidine bases
Author(s) -
Rein Robert,
Claverie Pierre,
Pollak Michael
Publication year - 1968
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.560020113
Subject(s) - chemistry , van der waals force , polarizability , intermolecular interaction , pyrimidine , intermolecular force , physics , stereochemistry , computational chemistry , molecule , organic chemistry
Methods for calculating intermolecular interaction energies are evaluated in a specific application to double‐stranded DNA‐like configurations between bases. The total interaction is decomposed in such a way, that existing methods can be hybridized so that each method can be utilized to its best advantage. In addition, a new method is suggested for the computation of the dispersion interaction between the σ‐electron system of one molecule and the π‐electron system of the other. Results of various approaches applied to base pairs and double‐stranded dimers are summarized and compared in a number of tables.