Excited States of Intermolecular Electron-Donor-Acceptor Systems and Internal Geometry of Complex' Components

• Authors: I. Deperasińska , A. Sobieraj
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

31.15.Ct; 31.70.-f; 34.70.+e

Discipline

• 31.70.-f: Effects of atomic and molecular interactions on electronic structure(see also section 34 Atomic and molecular collision processes and interactions)
• 34.70.+e: Charge transfer(for charge transfer in biological systems, see 82.39.Jn in physical chemistry)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 1999
• Volume: 95
• Issue: 3
• Pages: 309-319

Dates

published

1999-03

received

1998-07-30

(unknown)

1999-01-14

Contributors

author

I. Deperasińska

• Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland

author

A. Sobieraj

• Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland

Identifiers

DOI

10.12693/APhysPolA.95.309