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	An investigation of the 6a/sub g/ inner valence orbital electron density of the antimicrobial agent diacetyl by binary (e,2e) spectroscopy
	Su, G.L. ; Ren, X.G. ; Zhang, S.F. ; Ning, C.G. ; Zhou, H. ; Li, B. ; Li, G.Q. ; Deng, J.K. ; Wang, Y. ; Zheng, Y.
	2010-05-06 ; 2010-05-06
关键词	Experimental Theoretical or Mathematical/ binding energy density functional theory electron spectra HF calculations organic compounds/ inner valence orbital electron density antimicrobial agent diacetyl high-resolution binary electron momentum spectroscopy valence shell binding energy spectra inner valence orbital momentum profile 2,3-butanedione CH/sub 3/COCOCH/sub 3/ impact energy symmetric noncoplanar kinematics Hartree-Fock calculations HF density functional theory calculations DFT 1200 eV/ A3480 Electron scattering, electron spectra (atoms and molecules) A3120B SCF and HF calculations (atoms and molecules) A3120J Local density approximation (atoms and molecules) A3520V Molecular ionization potentials, electron affinities, molecular core binding energy/ electron volt energy 1.2E+03 eV
中文摘要	We report here the first measurements of the complete valence shell binding energy spectra and the 6a/sub g/ inner valence orbital momentum profile of the antimicrobial agent diacetyl, also known as 2,3-butanedione (CH/sub 3/COCOCH/sub 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/sub 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.
语种	英语 ; 英语
出版者	Elsevier ; Netherlands
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/15037]
专题	清华大学
推荐引用方式 GB/T 7714	Su, G.L.,Ren, X.G.,Zhang, S.F.,et al. An investigation of the 6a/sub g/ inner valence orbital electron density of the antimicrobial agent diacetyl by binary (e,2e) spectroscopy[J],2010, 2010.
APA	Su, G.L..,Ren, X.G..,Zhang, S.F..,Ning, C.G..,Zhou, H..,...&Zheng, Y..(2010).An investigation of the 6a/sub g/ inner valence orbital electron density of the antimicrobial agent diacetyl by binary (e,2e) spectroscopy..
MLA	Su, G.L.,et al."An investigation of the 6a/sub g/ inner valence orbital electron density of the antimicrobial agent diacetyl by binary (e,2e) spectroscopy".(2010).

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