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An extension of the fenske-hall LCAO method for approximate calculations of inner-shell binding energies of molecules

✍ Scribed by Ch. Zwanziger; J. Reinhold


Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
408 KB
Volume
69
Category
Article
ISSN
0009-2614

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Extended fenske-hall calculation of inne
✍ Ch Zwanziger; H Zwanziger; R Szargan; J Reinhold πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 230 KB

It is shown that the Sls and S2p binding energies and their chemical shifts in the molecules H2S, SO2, SF6 and COS obtained with hole-state calculations using an extended Fenske-HaU method are in good agreement with experimental values if mixed (Z + 1)-basis sets are applied.