Document Server@UHasselt >
Research >
Research publications >

Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/894

Title: Probing Molecular Conformations with Electron Momentum Spectroscopy: The Case of n-Butane
Authors: DELEUZE, Michael
Pang, W.N.
Shang, R.C.
SALAM, Akbar
Issue Date: 2001
Publisher: ACS
Citation: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 123(17). p. 4049-4061
Abstract: High-resolution (e,2e) measurements of the valence electronic structure and momentum-space electron density distributions of n-butane have been exhaustively reanalyzed in order to cope with the presence of two stable structures in the gas phase, namely the all-staggered and gauche conformers. The measurements are compared to a series of Boltzmann-weighted simulations based on the momentum-space form of Kohn-Sham (B3LYP) orbital densities, and to ionization spectra obtained from high-level [ADC(3)] one-particle Green's Function calculations. Indubitable improvements in the quality of the simulated (e,2e) ionization spectra and electron momentum profiles are seen when the contributions of the gauche form of n-butane are included. Both the one-electron binding energies and momentum distributions consistently image the distortions and topological changes that molecular orbitals undergo due to torsion of the carbon backbone, and thereby exhibit variations which can be traced experimentally. With regard to the intimate relation of (e,2e) cross sections with orbital densities, electron momentum spectroscopy can therefore be viewed as a very powerful, but up to now largely unexploited, conformational probe. The study also emphasizes the influence of thermal agitation in photoionization experiments of all kind.
URI: http://hdl.handle.net/1942/894
DOI: 10.1021/ja0039886
ISI #: 000168442700023
ISSN: 0002-7863
Category: A1
Type: Journal Contribution
Validation: ecoom, 2002
Appears in Collections: Research publications

Files in This Item:

There are no files associated with this item.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.