Journal article
Molecular Orbital Theory for Infinite Systems: Hydrogen-Bonded Molecular Crystals
Abstract
In a previous paper a self consistent field (SCF) perturbation theory of the interaction between two molecules of a dimer was given. We now extend this theory to molecular crystals, with special reference to hydrogen bonded systems. The theory derived is used to calculate the geometry and energy for an infinite chain of HF molecules. The theory is checked by comparing the results obtained from some direct CNDO calculations. Calculations are …
Authors
Bacon J; Santry DP
Journal
The Journal of Chemical Physics, Vol. 56, No. 5, pp. 2011–2016
Publisher
AIP Publishing
Publication Date
March 1, 1972
DOI
10.1063/1.1677491
ISSN
0021-9606