Benchmark Dyson orbital study of the ionization spectrum and electron momentum distributions of ethanol in conformational equilibrium.
作者： Filippo Morini , Balázs Hajgató , Michael S. Deleuze , Chuan G. Ning , Jing K. Deng
DOI: 10.1021/JP804284P
关键词: Atomic physics 、 Ionization 、 Chemistry 、 Electronic structure 、 Valence (chemistry) 、 Electron
摘要: An extensive study, throughout the valence region, of electronic structure, ionization spectrum, and electron momentum distributions ethanol is presented, on ground a model that focus...
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O. V. Gritsenko, B. Braïda, E. J. Baerends, Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the ε–I relations between the Kohn–Sham orbital energies and the ionization potentials The Journal of Chemical Physics. ,vol. 119, pp. 1937- 1950 ,(2003) , 10.1063/1.1582839
L.S. Cederbaum, G. Hohlneicher, W.v. Niessen, Improved calculations of ionization potentials of closed-shell molecules Molecular Physics. ,vol. 26, pp. 1405- 1424 ,(1973) , 10.1080/00268977300102581
Axel Ruhe, Implementation aspects of band Lanczos algorithms for computation of eigenvalues of large sparse symmetric matrices Mathematics of Computation. ,vol. 33, pp. 680- 687 ,(1979) , 10.1090/S0025-5718-1979-0521282-9
M. Abu-samha, K. J. Børve, L. J. Sæthre, T. D. Thomas, Conformational effects in inner-shell photoelectron spectroscopy of ethanol Physical Review Letters. ,vol. 95, pp. 103002- ,(2005) , 10.1103/PHYSREVLETT.95.103002
Y. R. Huang, B. Hajgató, C. G. Ning, S. F. Zhang, K. Liu, Z. H. Luo, J. K. Deng, M. S. Deleuze, Study of the valence wave function of thiophene with high resolution electron momentum spectroscopy and advanced Dyson orbital theories. Journal of Physical Chemistry A. ,vol. 112, pp. 2339- 2354 ,(2008) , 10.1021/JP710845N
C.-O. Almbladh, U. von Barth, Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Physical Review B. ,vol. 31, pp. 3231- 3244 ,(1985) , 10.1103/PHYSREVB.31.3231
D. Van Neck, M. Waroquier, K. Heyde, On the relationship between single-particle overlap functions, natural orbitals and the one-body density matrix for many-fermion systems Physics Letters B. ,vol. 314, pp. 255- 259 ,(1993) , 10.1016/0370-2693(93)91231-B
D. Van Neck, L. Van Daele, Y. Dewulf, M. Waroquier, Nuclear overlap functions determined by the asymptotic behavior of the one-body density matrix. Physical Review C. ,vol. 56, pp. 1398- 1409 ,(1997) , 10.1103/PHYSREVC.56.1398
Michael Deleuze, Jean Pierre Denis, Joseph Delhalle, Barry T. Pickup, Theoretical study of spectral differences in the XPS valence bands of polyethylene lamellae and films The Journal of Physical Chemistry. ,vol. 97, pp. 5115- 5123 ,(1993) , 10.1021/J100121A043
Y. Zheng, J. J. Neville, C. E. Brion, Imaging the Electron Density in the Highest Occupied Molecular Orbital of Glycine Science. ,vol. 270, pp. 786- 788 ,(1995) , 10.1126/SCIENCE.270.5237.786