Abstract
An inversion scheme to obtain excited-state potential energy surfaces from experimental absorption spectra is presented. The scheme is based on simulating the quantum dynamical processes with high accuracy. A modification of the simulation enables analysis of regions in the potential which the absorption spectrum is sensitive to. These sensitivity regions are then used to construct a Hilbert space which becomes the functional base for the inversion procedure. In this Hilbert space an iterative scheme converges an initial model to a new potential which will reproduce the spectra. The scheme is illustrated for the ICN molecule.
| Original language | English |
|---|---|
| Pages (from-to) | 183-191 |
| Number of pages | 9 |
| Journal | Chemical Physics Letters |
| Volume | 200 |
| Issue number | 1-2 |
| DOIs | |
| State | Published - 27 Nov 1992 |
Bibliographical note
Funding Information:This research was partially supported by a grant from the Binational United States-Israel Foundation. The Fritz Haber Research Center for Molecular Dynamics is supported by the Minerva Gesellschaft fir die Forschung, GmbH Miinchen, Germany.