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

✍ Scribed by Delano P. Chong; Tsutomu Minato; Prasanta K. Mukherjee

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 546 KB
Volume: 23
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560230604

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✦ Synopsis

Abstract

Vertical ionization potentials for core orbitals of HF, H~2~O, 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.

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