Journal article
Molecular-Orbital Theory for Infinite Systems: Regular Polymer Chains
Abstract
A CNDO (complete neglect of differential overlap) molecular theory for infinite polymers has been developed and applied to two simple examples. It is found that the simplications of the SCF (self-consistent field) polymer equation under the CNDO approximation are sufficient to bring complex biological polymers within the reach of theoretical methods. Problems arising from the convergence of the SCF method of infinite systems are discussed.
Authors
O'Shea S; Santry DP
Journal
The Journal of Chemical Physics, Vol. 54, No. 6, pp. 2667–2673
Publisher
AIP Publishing
Publication Date
March 15, 1971
DOI
10.1063/1.1675230
ISSN
0021-9606