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.
Received: 10 May 2005
Revised: 30 May 2005
Accepted manuscript online:
PACS:
33.15.Ry
(Ionization potentials, electron affinities, molecular core binding energy)
(Calculations and mathematical techniques in atomic and molecular physics)
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos 19854002, 19774037 and 10274040) and the Research Fund for the Doctoral Program Foundation of Institution of Higher Education of China (Grant No 1999000327).
Cite this article:
Su Guo-Lin (苏国林), Ren Xue-Guang (任雪光), Zhang Shu-Feng (张书锋), Ning Chuan-Gang (宁传刚), Zhou Hui (周晖), Li Bin (李彬), Li Gui-Qin (李桂琴), Deng Jing-Kang (邓景康) Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl 2005 Chinese Physics 14 1966
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