Calculation of core electron binding energies from structural formulas
✍ Scribed by David Nordfors; Hans Ågren
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 799 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0368-2048
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Vertical ionization polenlials for core orbitals of HF. H20. CO. HCN. and H,CO are calculated with nn nh inilio IrJnsifion operator method. followed by Rayleigh-Schradinger pcrlurbalion theory. The rcsul~ are improved by using LI trznsikn nmmic basis se,. Relarivistic corrcclions are eslimnwd. The a
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
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 t