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2004 | 2 | 2 | 300-328
Tytuł artykułu

Multi-mode ground state interaction terms in C60-based electron donor-acceptor complexes

Autorzy
Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
Quantum-chemical testing of donor-acceptor properties of binary molecular complexes, related to the singlet state, is suggested as QCh calculations of studied systems and their constituents by using both spin-nondependent (RHF) and spindependent (UHF) versions of the exploited computational tool. The avoided crossing of intermolecular interaction terms of neutral moleculesE int(A 0 B 0) and molecular ionsE int(A + B −) causes a multi-mode character of the ground state term. The dependence of D-A complex properties on the type of the term, space positions of the term minimum, and the interrelation of the corresponding energies are discussed. The suggested approach has been applied to binary complexes C60+X (X=TAE, TDAE, DMMA, COANP, 2Li, Mg).
Wydawca

Czasopismo
Rocznik
Tom
2
Numer
2
Strony
300-328
Opis fizyczny
Daty
wydano
2004-06-01
online
2004-06-01
Twórcy
autor
  • People Friendship University of Russia, ul.Miklukho-Maklaya 6, 117198, Moscow, Russia, sheka@icp.ac.ru
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_BF02475634
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