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Title: Valence electron momentum spectroscopy of n-butane
Authors: Pang, WN
Gao, JF
Ruan, CJ
Shang, RC
Trofimov, AB
DELEUZE, Michael 
Issue Date: 2000
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.
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DOI: 10.1063/1.481403
ISI #: 000086617600031
Category: A1
Type: Journal Contribution
Validations: ecoom 2001
Appears in Collections:Research publications

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