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