Charge-Transfer Integrals for Perylenetetracarboxylic Dianhydride (PTCDA)-Critical Overview of Available Computational Methods

Petelenz, P.; Mazur, G.

Artykuł - szczegóły

Tytuł artykułu

Charge-Transfer Integrals for Perylenetetracarboxylic Dianhydride (PTCDA)-Critical Overview of Available Computational Methods

Autorzy

Petelenz P. , Mazur G.

Identyfikatory

Warianty tytułu

Języki publikacji

Abstrakty

An attempt is made to estimate the nearest-neighbour charge-transfer integrals for the crystal of perylenetetracarboxylic dianhydride (PTCDA). Several alternative methodologies are applied; the case of PTCDA is used to discuss their advantages and shortcomings.

Słowa kluczowe

perylene derivatives PTCDA CT integrals CT states

Wydawca

Polskie Towarzystwo Chemiczne

Czasopismo

Polish Journal of Chemistry

Rocznik

2002

Tom

Vol. 76 / nr 2-3

Strony

177--186

Opis fizyczny

Bibliogr. 26 poz., rys.

Twórcy

autor

Petelenz P.

K. Guminski Department of Theoretical Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Kraków, Poland

autor

Mazur G.

K. Guminski Department of Theoretical Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Kraków, Poland

Bibliografia

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Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-article-BUJ1-0020-0022