Rate expressions for excitation transfer. III. An ab initio study of electronic factors in excitation transfer and exciton resonance interactions

Abstract

A detailed theory for electronic aspects of electronic excitation (energy) transfer (EET) for sandwich dimers was derived in paper II of this series [J. Chem. Phys. 101, 10 521 (1994)]. In II, the electronic transfer matrix element for EET was evaluated, then simplified to various levels of approximation. The results of ab initio molecular orbital calculations on an ethene sandwich dimer are reported here in order to test and quantify the theory of II. The calculations were undertaken using a STO-6G basis set and localized molecular orbitals, with separations of 4, 5, and 6 A° between the molecules. It is demonstrated that the important electronic factors contributing to EET are the Coulombi..