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Molecular applications of open-shell coupled cluster theory for energy difference calculations: ionization and auger spectra of F2

✍ Scribed by Dhiman Sinha; Saroj Kr. Mukhopadhay; M.Durga Prasad; Debashis Mukherjee

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 481 KB
Volume: 125
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)87051-8

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✦ Synopsis

The first ab initio molecular applications of our open-shell coupled cluster (CC) method for direct calculation of energy differences are reported. Starting from the zero-valence ground-state problem, various one-, two-, . m-valence problems are hierarchically generated. Ionization and Auger spectrum calculations for F2 illustrate typical one-and two-valence situations. Particular attention is paid to generate alternatwe solutions corresponding to satellite peaks in the IP by exploiting the non-linear nature of the CC equations. The results are encouraging.

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