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- Lazar, A., et al.
(författare)
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An effective hopping model for weakly interacting p systems : Electronic structure of stacked polyaromatic hydrocarbons
- 2001
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 84:2, s. 216-225
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Konferensbidrag (övrigt vetenskapligt/konstnärligt)abstract
- 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.
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