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A correction to effective core potentials for transition metals
Author(s) -
Pacios L. Fernandez,
Olcina V. Botella
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560390209
Subject(s) - formalism (music) , core (optical fiber) , transition metal , atomic physics , core electron , chemistry , electron , physics , quantum mechanics , optics , art , musical , biochemistry , visual arts , catalysis
The correct description of energetic separations between atomic states arising from s 2 d n , s 1 d n +1 , and d n +2 electronic configurations is known to be essential to treat transition metals. Effective core potentials calculations for first‐row transition elements with an Ar core show important errors in these energies when compared with all‐electron values. A procedure to eliminate errors while maintaining the formalism unaltered and retaining the ar core is proposed.