Premium
Electron density and related properties in stereoregular polymers and biopolymers
Author(s) -
André JeanMarie,
Vercauteren Daniel P.,
Fripiat Joseph G.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050411
Subject(s) - polymer , coulomb , electron density , symmetry (geometry) , electron , materials science , chemical physics , computational chemistry , statistical physics , chemistry , physics , quantum mechanics , mathematics , organic chemistry , geometry
Formulas fully exploiting the periodicity symmetry of the electron density of polymers are deduced. They are shown to lead to efficient algorithms for the evaluation of Coulomb and exchange interactions in those systems.