Experimental and theoretical investigations into the electronic structure of cyclohexene by electron momentum spectroscopy

Abstract

The orbital electron momentum distributions and binding energy spectrum of the valence shell of cyclohexene (C6H10) were investigated by a binary (e, 2e) electron momentum spectrometer at an impact energy of 1200 eV plus the binding energy. The experimental momentum distributions are compared with the theoretical momentum distributions obtained by using Hartree–Fock and density functional theory methods. The agreements between theory and experiment for the shape and intensity are generally good. Some discrepancies between experimental data and theoretical calculations of the momentum distributions could be due to the possible distorted-wave effects and the conformation variety of cyclohexene. The pole strengths of the main ionization peaks from the orbitals in the inner valence region are estimated. © 2005 Elsevier B.V. All rights reserved.