Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl  

作　　者：苏国林 任雪光 张书锋 宁传刚 周晖 李彬 李桂琴 邓景康 

机构地区：[1]Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education, Tsinghua University, Beijing 100084, China

出　　处：《Chinese Physics B》2005年第10期1966-1973,共8页中国物理B（英文版）

基　　金：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）.

摘　　要：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.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.

关 键 词：DIACETYL ionization energy electron momentum profiles electron correlation effects 

分 类 号：O646[理学—物理化学]