Excited States of Intermolecular Electron-Donor-Acceptor Systems and Internal Geometry of Complex' Components
I. Deperasińska and A. Sobieraj
Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland
Received: July 30, 1998; revised version January 14, 1999
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In this work we present the results of semiempirical AM1 calculations of the energy of electron-donor-acceptor system in the ground and excited states with full optimization of the complex geometry (in terms of both: intermolecular and intramolecular coordinates). A comparison of these results with those obtained for separated acceptor and donor molecules enables the estimation of the energetic effects of changes in internal structure of donor and acceptor which accompany the process of formation and stabilization of excited charge-transfer state. It is shown that energies corresponding to those changes are comparable with the energy of intermolecular interactions between donor and acceptor molecules.
DOI: 10.12693/APhysPolA.95.309
PACS numbers: 31.15.Ct, 31.70.-f, 34.70.+e