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Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO

✍ Scribed by Delano P. Chong; Germán Cavigliasso

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
177 KB
Volume
76
Category
Article
ISSN
0020-7608

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✦ Synopsis

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.

Ž . The results confirm the distinctive nature of the X-ray photoelectron spectra XPS of isomers and support the use of electron spectroscopy complemented by accurate theoretical predictions as a tool for chemical analysis.

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