Simulation of photoelectron and electronic spectra of small molecules


Chau, F. T., Lee, E. P. F., Mok, D. K. W., Wang, D. C. and Dyke, J. M. (2000) Simulation of photoelectron and electronic spectra of small molecules. Journal of Electron Spectroscopy and Related Phenomena, 108, (1-3), 75-88. (doi:10.1016/S0368-2048(00)00147-X).

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Description/Abstract

In this contribution, a description is given of the application of high-level ab initio calculations and Franck-Condon analysis to study some photoelectron and electronic spectra, where there were uncertainties in their assignments. The spectra chosen are the He I photoelectron spectrum of BrO2 and the single vibrational level (SVL) dispersed fluorescence spectra of AlCN and AlNC. With suitable ab initio calculations and subsequent spectral simulations, assignments of these spectra can now be made. In addition, the iterative Franck-Condon analysis (IFCA) procedure was also applied to some of these spectra to derive excited and ionic state geometries. In the investigation of the He I photoelectron spectrum observed when O(P-3) reacted with Br-2((1)Sigma(g)(+)), calculations were performed on the low-lying triplet states of both BrOBr and BrBrO and their low-lying cationic quartet states for the first time. It was found that there are a number of weakly bound triplet radical-radical states and quartet radical-cation states for both BrOBr and BrBrO. (C) 2000 Elsevier Science B.V. All rights reserved.

Item Type: Article
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Keywords: franck-condon, ab initio calculation, fluorescence spectroscopy, photoelectron spectroscopyab-initio calculations, franck-condon analysis, ionization-energy, emission-spectra, potential-energy, photoionization, states, obro, dioxide, alnc
Subjects: Q Science
Q Science > QD Chemistry
Divisions: University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 18915
Date Deposited: 18 Jan 2006
Last Modified: 27 Mar 2014 18:08
URI: http://eprints.soton.ac.uk/id/eprint/18915

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