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Calculation of Core Electron Binding Energies Using the Pseudopotential Method

✍ Scribed by D. F. van De Vondel; F. van Wijnsberghe; J. D'Heer; G. P. van Der Kelen


Publisher
Wiley (John Wiley & Sons)
Year
2010
Weight
262 KB
Volume
101
Category
Article
ISSN
0037-9646

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The core-electron binding energies of six isomers of C H O and four 3 6 2 isomers of C H NO were calculated by a DFTruGTSrscaled-pVTZ approach. An average 3 5 absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O 1 s energies. Ε½ . The results confirm the distinctive nature of t