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¦
Density-functional calculation of core-electron binding energies of C, N, O, and F
β Scribed by Chong, Delano P.
- Book ID
- 121826439
- Publisher
- American Institute of Physics
- Year
- 1995
- Tongue
- English
- Weight
- 251 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.469758
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