A model calculation is presented of the spectral shift (δv) and ionization energy shift (δI) for small van der Waals (vdW) clusters consisting of an aromatic molecule and a rare-gas atom. The change of the vdW dispersion interaction associated with excitation or ionization is included explicitly. This new term is found to play a very important role and improve the previous work on δI by Jortner et al. The results show consistent trends and order of magnitude agreement in comparison with experimental data.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry