Schematic illustration of the EET via CT states (2ET-assisted EET). Blue and red lines show the HOMO and LUMO of the monomer (I or J), respectively.
(a) Optimized structure of the ethylene dimer. In (b-d), the definitions of x-axis coordinates for Figs. 3(a)–3(c) are shown.
Electronic coupling energies between two ethylene molecules as a function of (a) intermolecular distance, (b) rotation, and (c) translation. All calculations are performed with CIS/6-31G*.
The LUMOs and LUMO+1s of the ethylene dimer at (a) 0.0 Å, (b) 1.6 Å, and (c) 2.3 Å.
Electronic coupling energies of the ethylene dimer (cm−1).
Article metrics loading...
Full text loading...