Multi-mode ground state interaction terms in C-60-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 spin-dependent ( UHF) versions of the exploited computational tool. The avoided crossing of intermolecular interaction terms of neutral molecules E-int(A(0)B(0)) and molecular ions E-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 C-60+X ( X= TAE, TDAE, DMMA, COANP, 2Li, Mg). (C) Central European Science Journals. All rights reserved.

Authors
Number of issue
2
Language
English
Pages
300-328
Status
Published
Volume
2
Year
2004
Keywords
quantum chemistry; electron donor-acceptor complexes; intermolecular interaction; diabatic charge transfer; fullerene C-60
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/8898/