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Long‐range coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation by the fourier transformation technique
Author(s) -
André J. M.,
Fripiat J. G.,
Demanet C. H.,
Brédas J. L.,
Delhalle J.
Publication year - 2009
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.560140818
Subject(s) - fourier transform , transformation (genetics) , range (aeronautics) , transformation matrix , polymer , matrix (chemical analysis) , statement (logic) , physics , statistical physics , chemistry , materials science , quantum mechanics , nuclear magnetic resonance , biochemistry , kinematics , chromatography , political science , law , composite material , gene
It is shown that most of the LCAO calculations on polymers are not numerically stabilized. This is due to the slow cancellation between nuclear attraction and electron repulsion contributions in matrix elements. An efficient procedure is described for correctly evaluating those terms by a Fourier transformation technique.