IVO and equivalent cores type calculations on the 1s shake-up spectrum of water
作者： Ulf Wahlgren
DOI: 10.1080/00268977700100961
关键词: Fluorine 、 Shake up 、 Type (model theory) 、 Spectrum (functional analysis) 、 Atomic physics 、 Basis (linear algebra) 、 Chemistry
摘要: Calculations, using the Improved Virtual Orbital technique and equivalent cores concepts, of shake-up spectrum H2O are reported, results compared with previous ΔSCF-type calculations. Both fluorine oxygen optimized basis sets have been used. The methods appear to give satisfactory results, although calculated intensities rather uncertain. A CI calculation, in which all states allowed interact, indicates fairly substantial interaction between some cases.
harvard.edu
sci-hub.se 参考文章(18)
Kai Siegbahn, ESCA applied to free molecules ,(1969)
K. Siegbahn, Electron spectroscopy - an outlook Journal of Electron Spectroscopy and Related Phenomena. ,vol. 5, pp. 3- 97 ,(1974) , 10.1016/0368-2048(74)85005-X
L. J. Aarons, M. F. Guest, I. H. Hillier, Interpretation of high energy photoelectron spectra satellite peaks by semi-empirical molecular orbital calculations Journal of the Chemical Society, Faraday Transactions. ,vol. 68, pp. 1866- 1871 ,(1972) , 10.1039/F29726801866
Teijo Åberg, Theory of X-Ray Satellites Physical Review. ,vol. 156, pp. 35- 41 ,(1967) , 10.1103/PHYSREV.156.35
H. Ågren, U.I. Wahlgren, S. Svensson, SCF and limited CI calculations on the ls shake-up spectrum of H2O Chemical Physics Letters. ,vol. 38, pp. 1- 8 ,(1976) , 10.1016/0009-2614(76)80243-6
Harold Basch, Satellite bands and the ion states of formamide Chemical Physics Letters. ,vol. 37, pp. 447- 453 ,(1976) , 10.1016/0009-2614(76)85011-7
Thomas A. Carlson, C. W. Nestor, Calculation of Electron Shake-Off Probabilities as the Result of X-Ray Photoionization of the Rare Gases Physical Review A. ,vol. 8, pp. 2887- 2894 ,(1973) , 10.1103/PHYSREVA.8.2887
Sten Lunell, A note on virtual orbitals Chemical Physics Letters. ,vol. 15, pp. 27- 30 ,(1972) , 10.1016/0009-2614(72)87007-6
David P. Spears, Helmut J. Fischbeck, Thomas A. Carlson, Satellite structure in the x-ray photoelectron spectra of rare gases and alkali-metal halides Physical Review A. ,vol. 9, pp. 1603- 1611 ,(1974) , 10.1103/PHYSREVA.9.1603
Ian H. Hillier, John Kendrick, Configuration interaction calculations of the satellite peaks in the X-ray photoelectron (ESCA) spectra of H2O, N2, CO, C3O2 and Ni(CO)4 Journal of the Chemical Society, Faraday Transactions 2. ,vol. 71, pp. 1369- 1374 ,(1975) , 10.1039/F29757101369