Density functional study of the static longitudinal polarizability of model polymeric chains

Autor:	David H. Mosley, Benoît Champagne, Jean-Marie André
Rok vydání:	1995
Předmět:	Basis (linear algebra) Electronic correlation Degree (graph theory) Polarizability Computational chemistry Chemistry Functional methods Hydrogen molecule Bond length alternation Physical and Theoretical Chemistry Condensed Matter Physics Molecular physics Atomic and Molecular Physics and Optics
Zdroj:	International Journal of Quantum Chemistry. 56:117-130
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.560560812
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20d2f25b436e8b2b4f9586f22fb84ed9 https://doi.org/10.1002/qua.560560812 Zobrazit plný text záznamu Plný text