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Convergence of exchange lattice summations in direct‐space polymer calculations
Author(s) -
Jacquemin Denis,
Fripiat Joseph G.,
Champagne Benoît
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10304
Subject(s) - diatomic molecule , monatomic gas , polymer , lattice (music) , chemistry , quantum chemistry , convergence (economics) , basis (linear algebra) , chemical physics , computational chemistry , physics , molecule , crystal structure , mathematics , crystallography , organic chemistry , geometry , supramolecular chemistry , acoustics , economics , economic growth
We studied various stereoregular polymers [monoatomic (beryllium chains), diatomic (hydrogen fluoride chains and polyyne) and polyatomic (polyethylene and polymethineimine)] and monitored the effective convergence of the lattice summations, especially the one corresponding to the exchange contribution. The relations to geometry (bond length alternation), pseudo–linear‐dependencies, basis set, and band gap are addressed. In all cases, including for extremely conjugated systems, the exchange is found to present an exponentially decreasing, rather than 1/ j 2 , behavior, although convergence, in some cases, can be very slow. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002