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Simulation of photoelectron and electronic spectra of small molecules

Simulation of photoelectron and electronic spectra of small molecules
Simulation of photoelectron and electronic spectra of small molecules
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.
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
75-88
Chau, F. T.
53ebc8f8-5e82-4b34-9795-45f0cb63c4ac
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Mok, D. K. W.
20a1d918-4bdb-49c3-844c-94404f99239b
Wang, D. C.
29801841-f036-4a8e-ba68-29b92a64db46
Dyke, J. M.
42960400-b7de-4c53-810c-76a758fc3ac5
Chau, F. T.
53ebc8f8-5e82-4b34-9795-45f0cb63c4ac
Lee, E. P. F.
444375ff-0e52-40cc-a95a-dcaec2415236
Mok, D. K. W.
20a1d918-4bdb-49c3-844c-94404f99239b
Wang, D. C.
29801841-f036-4a8e-ba68-29b92a64db46
Dyke, J. M.
42960400-b7de-4c53-810c-76a758fc3ac5

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).

Record type: Article

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.

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More information

Published date: 1 July 2000
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

Identifiers

Local EPrints ID: 18915
URI: http://eprints.soton.ac.uk/id/eprint/18915
PURE UUID: 560788ae-b1e2-445a-941b-fc6c94c8c8b6

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Date deposited: 18 Jan 2006
Last modified: 15 Mar 2024 06:09

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Contributors

Author: F. T. Chau
Author: E. P. F. Lee
Author: D. K. W. Mok
Author: D. C. Wang
Author: J. M. Dyke

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