Please use this identifier to cite or link to this item:
|Title:||Valence electron momentum spectroscopy of n-butane||Authors:||Pang, WN
|Issue Date:||2000||Publisher:||AMER INST PHYSICS||Source:||JOURNAL OF CHEMICAL PHYSICS, 112(18). p. 8043-8052||Abstract:||The valence electronic structure and momentum-space electron density distributions of n-butane have been studied by means of high-resolution (e,2e) electron momentum spectroscopy based on noncoplanar symmetric kinematics. Ionization spectra for the range of binding energies 6 to 32 eV and momenta described by azimuthal angles phi=0 degrees, 2 degrees, 4 degrees, 6 degrees, 8 degrees, and 10 degrees have been recorded and compared to the results of one-particle Green's function calculations, performed using the third-order algebraic-diagrammatic construction [ADC(3)] approximation and series of basis sets of improving quality. Experimental electron momentum profiles have been determined from a set of 11 measurements and compared to theoretical results. It has been shown that despite the complex structure of the spectral bands and the conformational versatility of n-butane, the experimental electron momentum distributions are accurately described by the momentum-space form of orbital densities obtained from Becke three-parameter Lee-Yang-Parr (B3LYP) density functional calculations. Significant broadening of the spectral lines and the s-type angular dependence of their intensities above 24 eV have been explained by the breakdown of the one-electron picture of ionization for the 3a(g) molecular orbital. (C) 2000 American Institute of Physics. [S0021-9606(00)00317-2].||Notes:||Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium. Tsing Hua Univ, Dept Phys, Polarizat Phys Lab, Beijing 100084, Peoples R China. Irkutsk State Univ, Ctr Comp, Lab Quantum Chem, Irkutsk 664003, Russia.Deleuze, MS, Limburgs Univ Ctr, Dept SBG, Univ Campus, B-3590 Diepenbeek, Belgium.||Document URI:||http://hdl.handle.net/1942/2936||DOI:||10.1063/1.481403||ISI #:||000086617600031||Category:||A1||Type:||Journal Contribution||Validations:||ecoom 2001|
|Appears in Collections:||Research publications|
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.