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

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 molecules Eint(A0B0) and molecular ions Eint(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). © Central European Science Journals. All rights reserved.

Авторы
Редакторы
-
Издательство
-
Номер выпуска
2
Язык
Английский
Страницы
60-88
Статус
Опубликовано
Подразделение
-
DOI
-
Номер
-
Том
2
Год
2004
Организации
  • 1 People Friendship University of Russia, ul. Miklukho-Maklaya 6, Moscow 117198, Russian Federation
Ключевые слова
Diabatic charge transfer; Electron donor-acceptor complexes; Fullerene C60; Intermolecular interaction; Quantum chemistry
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/3647/