Meng Li, Xu Shan, Shan-shan Niu, Ya-guo Tang, Fang Wu, Chun-kai Xu, Xiang-jun Chen. High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 645-649. doi: 10.1063/1674-0068/29/cjcp1604080
Citation: Meng Li, Xu Shan, Shan-shan Niu, Ya-guo Tang, Fang Wu, Chun-kai Xu, Xiang-jun Chen. High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 645-649. doi: 10.1063/1674-0068/29/cjcp1604080

High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers

doi: 10.1063/1674-0068/29/cjcp1604080
  • Received Date: 2016-04-18
  • Rev Recd Date: 2016-05-12
  • The outer-valence binding energy spectra of ethanol in the energy range of 9-21 eV are measured by a high-resolution electron momentum spectrometer at an impact energy of 2.5 keV plus the binding energy. The electron momentum distributions for the ionization peaks corresponding to the outer-valence orbitals are obtained by deconvoluting a series of azimuthal angular correlated binding energy spectra. Comparison is made with the theoretical calculations for two conformers, trans and gauche, coexisting in the gas phase of ethanol at the level of B3LYP density functional theory with aug-cc-pVTZ basis sets. It is found that the measured electron momentum distributions for the peaks at 14.5 and 15.2 eV are in good agreement with the theoretical electron momentum distributions for the molecular orbitals of individual conformers (i.e., 8a' of trans and 9a of gauche), but not in accordance with the thermally averaged ones. It demonstrates that the high-resolution electron momentum spectrometer, by inspecting the molecular electronic structure, is a promising technique to identify different conformers in a mixed sample.
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High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers

doi: 10.1063/1674-0068/29/cjcp1604080

Abstract: The outer-valence binding energy spectra of ethanol in the energy range of 9-21 eV are measured by a high-resolution electron momentum spectrometer at an impact energy of 2.5 keV plus the binding energy. The electron momentum distributions for the ionization peaks corresponding to the outer-valence orbitals are obtained by deconvoluting a series of azimuthal angular correlated binding energy spectra. Comparison is made with the theoretical calculations for two conformers, trans and gauche, coexisting in the gas phase of ethanol at the level of B3LYP density functional theory with aug-cc-pVTZ basis sets. It is found that the measured electron momentum distributions for the peaks at 14.5 and 15.2 eV are in good agreement with the theoretical electron momentum distributions for the molecular orbitals of individual conformers (i.e., 8a' of trans and 9a of gauche), but not in accordance with the thermally averaged ones. It demonstrates that the high-resolution electron momentum spectrometer, by inspecting the molecular electronic structure, is a promising technique to identify different conformers in a mixed sample.

Meng Li, Xu Shan, Shan-shan Niu, Ya-guo Tang, Fang Wu, Chun-kai Xu, Xiang-jun Chen. High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 645-649. doi: 10.1063/1674-0068/29/cjcp1604080
Citation: Meng Li, Xu Shan, Shan-shan Niu, Ya-guo Tang, Fang Wu, Chun-kai Xu, Xiang-jun Chen. High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers[J]. Chinese Journal of Chemical Physics , 2016, 29(6): 645-649. doi: 10.1063/1674-0068/29/cjcp1604080
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