Back to Search Start Over

Numerical application of the coupled cluster theory with localized orbitals to polymers. IV...

Authors :
Former, Wolfgang
Knab, Reinhard
Cizek, Jiri
Ladik, Janos
Source :
Journal of Chemical Physics. 6/22/1997, Vol. 106 Issue 24, p10248. 17p. 4 Diagrams, 7 Charts.
Publication Year :
1997

Abstract

Presents the formalism for the correction of the band structure for correlation effects of polymers in the framework of a localized orbital approximation using a quasiparticle model. Use of an ab initio framework Moller-Plesset perturbation theory in second order; Water stack; Hydrogen bonded water chain; Polyacetylene.

Details

Language :
English
ISSN :
00219606
Volume :
106
Issue :
24
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
4228069
Full Text :
https://doi.org/10.1063/1.474051