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Accurate Density Functional Calculations of Core Electron Binding Energies on Hydrogen-Bonded Systems

✍ Scribed by Aplincourt, Philippe; Bureau, Christophe; Anthoine, Jean-Luc; Chong, Delano P.


Book ID
126809527
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
104 KB
Volume
105
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES


Accurate calculation of core-electron bi
✍ Delano P. Chong πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 332 KB

Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation

Density functional calculation of core-e
✍ Delano P. Chong; GermΓ‘n Cavigliasso πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 177 KB πŸ‘ 1 views

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