Density functional calculation of core-e
β
Delano P. Chong; GermΓ‘n Cavigliasso
π
Article
π
2000
π
John Wiley and Sons
π
English
β 177 KB
π 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