Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl
Document Type
Article
Publication Date
10-1-2005
Abstract
The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy spectra as well as the individual orbital momentum profiles have been measured by using a high resolution (e, 2e) electron momentum spectrometer (EMS) at an impact energy of 1200eV plus the binding energy, and using symmetric noncoplanar kinematics. The experimental orbital electron momentum profiles are compared with self-consistent field (SCF) theoretical profiles calculated using the Hartree-Fock approximation and Density Functional theory predictions in the target Kohn-Sham approximation which includes some treatment of correlation via the exchange and correlation potentials with a range of basis sets. The pole strengths of the main ionization peaks from the inner valence orbitals are estimated. © 2005 Chin. Phys. Soc. and IOP Publishing Ltd.
Publication Source (Journal or Book title)
Chinese Physics
First Page
1966
Last Page
1973
Recommended Citation
Su, G., Ren, X., Zhang, S., Ning, C., Zhou, H., Li, B., Li, G., & Deng, J. (2005). Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl. Chinese Physics, 14 (10), 1966-1973. https://doi.org/10.1088/1009-1963/14/10/009