TY - JOUR
T1 - A modified effective core potential for the copper atom
T2 - Low energy electronic states of CuO
AU - Basch, Harold
AU - Osman, Roman
PY - 1982/11/19
Y1 - 1982/11/19
N2 - To correct for major valence atomic correlation energy errors a modified effective potential (MEP) has been derived for the copper atom. Following Goddard and co-workers, the MEP is produced by adding correction terms to an ab initio effective core potential, fitted to the experimental multiplet energy separations for the Cu atom and ions. Comparison of MC SCF and valence Cl calculations on the lowest energy 2H, 2Σ+ and 2Δ electronic states of CuO with experimental constants shows that the atom-derived MEP does not cause systematic bias or distortion of the molecular binding energy curves.
AB - To correct for major valence atomic correlation energy errors a modified effective potential (MEP) has been derived for the copper atom. Following Goddard and co-workers, the MEP is produced by adding correction terms to an ab initio effective core potential, fitted to the experimental multiplet energy separations for the Cu atom and ions. Comparison of MC SCF and valence Cl calculations on the lowest energy 2H, 2Σ+ and 2Δ electronic states of CuO with experimental constants shows that the atom-derived MEP does not cause systematic bias or distortion of the molecular binding energy curves.
UR - http://www.scopus.com/inward/record.url?scp=0040305919&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(82)85054-9
DO - 10.1016/0009-2614(82)85054-9
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AN - SCOPUS:0040305919
SN - 0009-2614
VL - 93
SP - 51
EP - 55
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1
ER -