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Calculations of core-electron binding energies by transition operator method followed by Rayleigh-Schröudinger perturbation theory (1983)

Chong, Delano P. ; Minato, Tsutomu ; Mukherjee, Prasanta K.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 23 (1983), S. 1903-1914

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Vertical ionization potentials for core orbitals of HF, H2O, and CO are calculated with the ab initio transition operator method. The results are improved by third-order Rayleigh-Schrödinger perturbation theory. The effect of basis sets is also investigated. The computed core-electron binding energies are compared with the experimental values and with those obtained by other theoretical methods. The comparison shows that the present approach leads to reliable core ionization energies, the average absolute deviation from experiment being only 0.4 eV for the cases studied.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560230604

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