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Density functional study of the static longitudinal polarizability of model polymeric chains
Author(s) -
Mosley David H.,
Champagne Benoît,
André JeanMarie
Publication year - 1995
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.560560812
Subject(s) - polarizability , basis (linear algebra) , density functional theory , statistical physics , hydrogen bond , electronic correlation , computational chemistry , chemistry , molecular physics , physics , quantum mechanics , electron , mathematics , molecule , geometry
We present the results of calculations of the static longitudinal polarizability of model molecular hydrogen chains of increasing length using density functional methods. The study considers the performance of different functionals, different basis sets, and the influence of the degree of bond length alternation. Significant differences in the asymptotic values are obtained in comparison with recent studies which have rigorously assessed the effects of more traditional methods of taking into account electron correlation corrections on coupled Hartree–Fock results. © 1995 John Wiley & Sons, Inc.