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http://hdl.handle.net/1942/2936
Title: | Valence electron momentum spectroscopy of n-butane | Authors: | Pang, WN Gao, JF Ruan, CJ Shang, RC Trofimov, AB DELEUZE, Michael |
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 |
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