Experimental and Theoretical Investigation of Valence Orbitals in 1,4-Dioxane by Electron momentum Spectroscopy
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Abstract
The binding energy spectrum of all valence orbitals and the momentum distributions of highest occupied molecular orbital (HOMO: 8ag, 7bu+7ag, 4bu, 2bg+4ag and 2au in 1, 4-dioxane are investigated by electron momentum spectroscopy (EMS) with 600eV impact energy. The experimental results are consistent with theoretical calculations of C2h chair conformation using the Hartree--Fock method and density functional theory with 6-311++G and AUG-CC-PVTZ basis sets.
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