Density functional calculations on first‐row transition metals
نویسندگان
چکیده
منابع مشابه
Density Functional Calculations on First-Row Transition Metals
The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energies can range from 1–4 eV at the Hartree-Fock level, and errors as high as 1.5eV are encountered for ionization energies. In the current work we present and discuss the results of a systematic study of the first trans...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1994
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.468265