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

• Authors: Elena Sheka
• Languages of publication: EN

Abstracts

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).

Keywords

EN

quantum chemistry; electron donor-acceptor complexes; internolecular interaction; diabatic charge transfer; fullerence C60; 03.67.Lx; 31.10.+z; 31.15.Ct; 31.50.Gh; 34.70.+e; 81.05.Tp; 82.20.Wt

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2004
• Volume: 2
• Issue: 2
• Pages: 300-328

Dates

published

1 - 6 - 2004

online

1 - 6 - 2004

Contributors

author

Elena Sheka

• People Friendship University of Russia, ul.Miklukho-Maklaya 6, 117198, Moscow, Russia

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Identifiers

DOI

10.2478/BF02475634