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 correlation of core replacement energies with nonbonding s electron density
β Scribed by William L. Jolly; Christina Gin; David B. Adams
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 456 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
IicccivzJ 18 NovcmSer 1476
Core replacement energies are calcu!atcd for nitrogen and oxygen III various gaseous cations from accurate core binding encrgres and thermodyrwnic data. Thr vducs for a given clement differ in some cases by much more than the experimental errors. These chemical shifts in mre rcpkcement CncrbT wn be rationalized by rccognizmg that they ;ue equal to the shifts in the energy of transferring ZIR electron from ;I core Jevci to a nucleus. As expected, relativcIy endothermic core replacement energies arc found for atoms which hale a hgh density oi nonbonding valence s electrons.
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