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¦
LCAO density functional calculations of core binding energy shifts of large molecules
β Scribed by M. Stener; A. Lisini; P. Decleva
- Book ID
- 103737843
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 982 KB
- Volume
- 69
- Category
- Article
- ISSN
- 0368-2048
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