High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers
| Autor: | Fang Wu, Shanshan Niu, Meng Li, Chunkai Xu, Yaguo Tang, Xiangjun Chen, Xu Shan |
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| Rok vydání: | 2016 |
| Předmět: |
Momentum (technical analysis)
010304 chemical physics Spectrometer Chemistry Binding energy Electron 010402 general chemistry 01 natural sciences 0104 chemical sciences Atomic orbital Ionization 0103 physical sciences Density functional theory Molecular orbital Physical and Theoretical Chemistry Atomic physics |
| Zdroj: | Chinese Journal of Chemical Physics. 29:645-649 |
| ISSN: | 2327-2244 1674-0068 |
| DOI: | 10.1063/1674-0068/29/cjcp1604080 |
| Popis: | 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 ... |
| Databáze: | OpenAIRE |
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