Photoionization of [(η-C6H6)2Cr] with the explicit continuum B-spline density-functional method
作者： M. Stener , G. Fronzoni , S. Furlan , P. Decleva
DOI: 10.1063/1.1328399
关键词: Continuum (design consultancy) 、 B-spline 、 Density functional theory 、 Wave function 、 Photoionization 、 Asymmetry 、 Basis set 、 Valence (chemistry) 、 Quantum mechanics 、 Chemistry
摘要: The cross section and asymmetry parameter profiles of (C6H6)2Cr have been calculated with a method based on the density-functional theory an explicit treatment continuum wave function, single center basis set B-spline functions exchange-correlation potential correct Coulomb asymptotic behavior. has proven efficient from outer valence states up to metal carbon core. results are in good agreement available experimental data, suggest that important features, not yet measured, should be present high-energy range core profiles.
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sci-hub.se 参考文章(36)
Xiaorong Li, G. M. Bancroft, R. J. Puddephatt, Z. F. Liu, Y. F. Hu, K. H. Tan, Variable Energy Photoelectron Spectroscopy of M(.eta.3-C3H5)2 (M = Ni, Pd, and Pt): Molecular Orbital Assignments Journal of the American Chemical Society. ,vol. 116, pp. 9543- 9554 ,(1994) , 10.1021/JA00100A019
John G. Brennan, Glyn Cooper, Jennifer C. Green, Nikolas Kaltsoyannis, Michael A. MacDonald, Martin P. Payne, Catherine M. Redfern, Kong Hung Sze, Electron localization in the bis-arene complexes [(η-C6H6)2Cr] and [(η-C6H5Me)2Mo]: an investigation by photoelectron spectroscopy with variable photon energy Chemical Physics. ,vol. 164, pp. 271- 281 ,(1992) , 10.1016/0301-0104(92)87150-8
R. van Leeuwen, E. J. Baerends, Exchange-correlation potential with correct asymptotic behavior Physical Review A. ,vol. 49, pp. 2421- 2431 ,(1994) , 10.1103/PHYSREVA.49.2421
M. N. Piancastelli, T. A. Ferrett, D. W. Lindle, L. J. Medhurst, P. A. Heimann, S. H. Liu, D. A. Shirley, Resonant processes above the carbon 1s ionization threshold in benzene and ethylene Journal of Chemical Physics. ,vol. 90, pp. 3004- 3009 ,(1989) , 10.1063/1.455902
P Decleva, G De Alti, G Fronzoni, M Stener, Theoretical study of resonances in the metal core photoionization of M@C60 (M = Li, Na, K) Journal of Physics B. ,vol. 32, pp. 4523- 4534 ,(1999) , 10.1088/0953-4075/32/18/311
Christian N. Field, Jennifer C. Green, Markus Mayer, Vladimir A. Nasluzov, Notker Rösch, Michele R. F. Siggel, Study of the Electronic Structure of Ni(η5-C5H5)(NO) by Variable-Photon-Energy Photoelectron Spectroscopy and Density Functional Calculations Inorganic Chemistry. ,vol. 35, pp. 2504- 2514 ,(1996) , 10.1021/IC951120O
M Stener, S Furlan, P Decleva, Density functional calculations of photoionization with an exchange-correlation potential with the correct asymptotic behaviour Journal of Physics B. ,vol. 33, pp. 1081- 1102 ,(2000) , 10.1088/0953-4075/33/5/321
Fumio Kinomura, Tadashi Tamura, Iwao Watanabe, Yu Yokoyama, Shigero Ikeda, XPS Study on the Charge Distribution in Chromium(0) Complexes Bulletin of the Chemical Society of Japan. ,vol. 49, pp. 3544- 3547 ,(1976) , 10.1246/BCSJ.49.3544
M Stener, P Decleva, Photoionization of first and second row hydrides by the B-spline one-centre expansion density functional method Journal of Electron Spectroscopy and Related Phenomena. ,vol. 94, pp. 195- 209 ,(1998) , 10.1016/S0368-2048(98)00186-8
M Stener, G Fronzoni, M Venuti, P Decleva, Photoionization of M@C60 (M=Li, Na, K) by large-scale one-centre density functional explicit continuum wave-function Chemical Physics Letters. ,vol. 309, pp. 129- 135 ,(1999) , 10.1016/S0009-2614(99)00670-3