Journal article
Band structure calculations for ethylene and urea
Abstract
The SCF perturbation treatment for molecular crystals proposed by Bacon and Santry has been extended to the calculation of band structures. Band structure calculations are reported for a dispersive crystal, ethylene, and for a hydrogen bonded crystal, urea. It is concluded that non-dispersive forces make a significant contribution to the binding energy and crystal spectra for the ethylene crystal.
Authors
Middlemiss KM; Santry DP
Journal
Chemical Physics, Vol. 1, No. 2, pp. 128–140
Publisher
Elsevier
Publication Date
March 1973
DOI
10.1016/0301-0104(73)85005-0
ISSN
0301-0104