An investigation of the 6a g inner valence orbital electron density of the antimicrobial agent diacetyl by binary (e,2e) spectroscopy

Abstract

We report here the first measurements of the complete valence shell binding energy spectra and the 6a g inner valence orbital momentum profile of the antimicrobial agent diacetyl, also known as 2,3-butanedione (CH 3COCOCH 3), using a high-resolution binary (e,2e) electron momentum spectroscopy, at an impact energy of 1200 eV plus the binding energy, and using symmetric non-coplanar kinematics. The experimental momentum profile of the 6a g inner valence orbital is compared with Hartree–Fock (HF) and density functional theory (DFT) calculations. The experimental measurement is quite well described by the HF and DFT calculations.