Electron Momentum Spectroscopy of Outer Valence Orbitals of 2-Fluoroethanol |
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Authors: | Yu-feng Shi Xu Shan En-liang Wang Hong-jiang Yang Wei Zhang Xiang-jun Chen |
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Affiliation: | 1.Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China2.Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China;Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China |
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Abstract: | The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asymmetric (e, 2e) spectrometer at impact energy of 2.5 keV plus binding energy. The quantitative calculations of the ionization energies and the relevant molecular orbitals have been carried out by using the outer-valence Green’s function method and the density functional theory with B3LYP hybrid functional. The observed ionization bands in binding energy spectra, as well as the previous photoelectron spectrum which was not assigned, have been assigned for the first time through the comparison between experiment and theory. In general, the theoretical electron momentum distributions calculated by B3LYP method with aug-cc-pVTZbasis set are in line with the experimental ones when taking into account the Boltzmannweighted thermo-statistical abundances of five conformers of 2-fluoroethanol. |
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Keywords: | (e 2e) Electron momentum spectroscopy 2-Fluoroethanol Conformer Density functional theory |
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