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An effective hoppin...
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Lazar, A.Lázár, A., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary
(author)
An effective hopping model for weakly interacting p systems : Electronic structure of stacked polyaromatic hydrocarbons
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Publisher, publication year, extent ...
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2001-06-21
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Wiley,2001
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:liu-47294
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https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-47294URI
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https://doi.org/10.1002/qua.1324DOI
Supplementary language notes
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Language:English
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Summary in:English
Part of subdatabase
Classification
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Subject category:vet swepub-contenttype
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Subject category:kon swepub-publicationtype
Notes
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Parameters for effective hopping integrals are extracted from ab initio Hartree-Fock calculations on model systems. These effective hoppings can be used to describe the attractive part of the interaction of loosely bonded p-electron systems of various orientations, such as interchain hoppings in conjugated polymers or those between two-dimensional graphitic sheets.
Subject headings and genre
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Conjugated systems
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Intermolecular hopping
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Intermolecular Huckel model (IMH)
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PAHs
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Polyacethylene
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NATURAL SCIENCES
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NATURVETENSKAP
Added entries (persons, corporate bodies, meetings, titles ...)
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Surjan, P.R.
(author)
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Paulsson, M.Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary
(author)
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Stafstrom, S.Stafström, S., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary
(author)
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Lázár, A., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, HungaryDepartment of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary
(creator_code:org_t)
Related titles
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In:International Journal of Quantum Chemistry: Wiley84:2, s. 216-2250020-76081097-461X
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