Please wait a minute...
Chinese Physics, 2005, Vol. 14(10): 1966-1973    DOI: 10.1088/1009-1963/14/10/009
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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

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)
Department of Physics, Key Laboratory of Atomic and Molecular NanoSciences, Ministry of Education,Tsinghua University, Beijing 100084, China
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.
Keywords:  diacetyl      ionization energy      electron momentum profiles      electron correlation effects  
Received:  10 May 2005      Revised:  30 May 2005      Accepted manuscript online: 
PACS:  33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy)  
  34.80.Gs (Molecular excitation and ionization)  
  31.15.-p (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

[1] Suppression and compensation effect of oxygen on the behavior of heavily boron-doped diamond films
Li-Cai Hao(郝礼才), Zi-Ang Chen(陈子昂), Dong-Yang Liu(刘东阳), Wei-Kang Zhao(赵伟康),Ming Zhang(张鸣), Kun Tang(汤琨), Shun-Ming Zhu(朱顺明), Jian-Dong Ye(叶建东),Rong Zhang(张荣), You-Dou Zheng(郑有炓), and Shu-Lin Gu(顾书林). Chin. Phys. B, 2023, 32(3): 038101.
[2] Explicitly correlated configuration interaction investigation on low-lying states of SiO+ and SiO
Rui Li(李瑞), Gui-Ying Liang(梁桂颖), Xiao-He Lin(林晓贺), Yu-Hao Zhu(朱宇豪), Shu-Tao Zhao(赵书涛), Yong Wu(吴勇). Chin. Phys. B, 2019, 28(4): 043102.
[3] How to characterize capacitance of organic optoelectronic devices accurately
Hao-Miao Yu(于浩淼), Yun He(何鋆). Chin. Phys. B, 2018, 27(6): 067202.
[4] Theoretical study of γ-aminobutyric acid conformers: Intramolecular interactions and ionization energies
Wang Ke-Dong (王克栋), Wang Mei-Ting (王美婷), Meng Ju (孟举). Chin. Phys. B, 2014, 23(10): 103101.
[5] Ionization energies and term energies of the ground states 1s22s of lithium-like systems
Li Jin-Ying (李金英), Wang Zhi-Wen (王治文). Chin. Phys. B, 2014, 23(1): 013201.
[6] Orbital responses to methyl sites in CnH2n+2 (n=1–6)
Yang Ze-Jin(杨则金), Cheng Xin-Lu(程新路), Zhu Zheng-He(朱正和), and Yang Xiang-Dong(杨向东) . Chin. Phys. B, 2012, 21(2): 023401.
[7] Synchrotron radiation VUV double photoionization of some small molecules
Zhao Yu-Jie(赵玉杰), Shan Xiao-Bin(单晓斌), Sheng Liu-Si(盛六四), Wang Zhen-Ya(王振亚), Zhang Jie(张杰), and Yu Chun-Ri(余春日) . Chin. Phys. B, 2011, 20(4): 043201.
[8] Spin--orbit ab initio curves of 80Se2+ ion and theassignment of photoelectron spectra of 80Se2 molecule
Yan Bing(闫冰), Pan Shou-Fu(潘守甫), and Guo Qing-Qun(郭庆群). Chin. Phys. B, 2008, 17(9): 3318-3321.
No Suggested Reading articles found!