Molecular-Orbital Theory for Infinite Systems: Regular Polymer Chains Journal Articles

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, Seamus
• Santry, David Peter

status

• published 

publication date

• March 15, 1971

has subject area

• 02 Physical Sciences (FoR)
• 03 Chemical Sciences (FoR)
• 09 Engineering (FoR)
• Chemical Physics (Science Metrix)

published in

• Journal of Chemical Physics  Journal

keywords

• 34 Chemical Sciences
• 3403 Macromolecular and Materials Chemistry

Digital Object Identifier (DOI)

• 10.1063/1.1675230

start page

• 2667

end page

• 2673

volume

• 54

issue

• 6