Table of Contents
Laser Chemistry
Volume 19, Issue 1-4, Pages 105-108
http://dx.doi.org/10.1155/1999/69570

Theoretical Simulation of the Zeke Spectra of Naphthalene From Single Vibronic Levels of S1

1Dipartimento di Chimica “G. Ciamician”, Università di Bologna, Via F. Selmi, Bologna 2 40126, Italy
2Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa KIA OR6, Canada

Received 7 April 1997

Copyright © 1999 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We present the simulations and analysis of the two-color ZEKE spectra of naphthalene, performed with the help of quantum chemical calculations of molecular parameters followed by the modelling of vibronic intensities. Ab initio and semi-empirical calculations were carried out to obtain molecular structures of neutral and ionic naphthalene, and vibronic perturbations that couple the electronic states. It is shown that the intensities, simulated with a model based on the perturbative expansion of vibronic states, nicely reproduce the observed spectra and contribute to reassign some of the ground state frequencies of naphthalene cation.