An investigation of the 6ag inner valence orbital electron density of the antimicrobial agent diacetyl by binary (e,2e) spectroscopy
Document Type
Article
Publication Date
2-16-2004
Abstract
We report here the first measurements of the complete valence shell binding energy spectra and the 6ag inner valence orbital momentum profile of the antimicrobial agent diacetyl, also known as 2,3-butanedione (CH3COCOCH3), 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 6ag 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. © 2004 Elsevier B.V. All rights reserved.
Publication Source (Journal or Book title)
Chemical Physics Letters
First Page
498
Last Page
501
Recommended Citation
Su, G., Ren, X., Zhang, S., Ning, C., Zhou, H., Li, B., Li, G., Deng, J., Wang, Y., & Zheng, Y. (2004). An investigation of the 6ag inner valence orbital electron density of the antimicrobial agent diacetyl by binary (e,2e) spectroscopy. Chemical Physics Letters, 385 (5-6), 498-501. https://doi.org/10.1016/j.cplett.2004.01.019