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Use of effective core potentials in perturbation corrections to the Koopmans theorem: Vertical ionization potentials of Cl2, ClN3, and ClNCO

✍ Scribed by Stephen R. Langhoff; Richard L. Jaffe; Delano P. Chong

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
551 KB
Volume
23
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The valence‐shell vertical ionization potentials of Cl~2~ were calculated by perturbation corrections to the Koopmans theorem using a traditional effective core potential based on a Phillips–Kleinman derivation and an improved effective core potential obtained by Christiansen, Lee, and Pitzer. Comparison of the results with an all‐electron calculation demonstrated the reliability of the Christiansen–Lee–Pitzer effective core potential, which was then used to compute the vertical ionization potentials of ClN~3~ and ClNCO. The results shed new light in the interpretation of the photoelectron spectra of these molecules.

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