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An effective hoppin...
An effective hopping model for weakly interacting p systems : Electronic structure of stacked polyaromatic hydrocarbons
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- Lazar, A. (författare)
- Lázár, A., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary
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Surjan, P.R. (författare)
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- Paulsson, M. (författare)
- Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary
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visa fler...
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- Stafstrom, S. (författare)
- Stafström, S., Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary
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Lázár, A, Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary Department of Theoretical Chemistry, Eötvös University, POB 32, H-1518 Budapest 112, Hungary (creator_code:org_t)
- 2001-06-21
- 2001
- Engelska.
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 84:2, s. 216-225
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Nyckelord
- Conjugated systems
- Intermolecular hopping
- Intermolecular Huckel model (IMH)
- PAHs
- Polyacethylene
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- NATURVETENSKAP
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