Experimental and Theoretical Investigation of Valence Orbitals in 1,4-Dioxane by Electron momentum Spectroscopy

The binding energy spectrum of all valence orbitals and the momentum distributions of highest occupied molecular orbital (HOMO: 8a_g, 7b_u+7a_g, 4b_u, 2b_g+4a_g and 2a_u in 1, 4-dioxane are investigated by electron momentum spectroscopy (EMS) with 600eV impact energy. The experimental results are consistent with theoretical calculations of C_2h chair conformation using the Hartree--Fock method and density functional theory with 6-311++G and AUG-CC-PVTZ basis sets.