TY - JOUR
T1 - Comparison of non-relativistic and quasi-relativistic SCF-Xα scattered-wave calculations of uranocene, thorocene and cerocene
AU - Rösch, N.
N1 - Funding Information:
The author thanks A. Streitwieser for his encouraging interest and for many stimulating discussions. This work was supported in part by the Deutsche Forschungsgemeinschaft, by the Fonds der Chem-ischen Industrie, Frankfurt, by the Bund der Freunde der TU Miinchen, and by NATO grant No. 1237.
PY - 1984/6
Y1 - 1984/6
N2 - The results of non-relativistic and quasi-relativistic SCF-Xα-SW calculations of uranocene, thorocene and cerocene are analyzed on the basis of selected orbital energies and charge distributions. The character of the ring-metal bonding is discussed. The f-orbital expansion found in previous non-relativistic molecular calculations is interpreted as a consequence of the Xα approximation by comparison of Xα model ground states of the corresponding metal atoms.
AB - The results of non-relativistic and quasi-relativistic SCF-Xα-SW calculations of uranocene, thorocene and cerocene are analyzed on the basis of selected orbital energies and charge distributions. The character of the ring-metal bonding is discussed. The f-orbital expansion found in previous non-relativistic molecular calculations is interpreted as a consequence of the Xα approximation by comparison of Xα model ground states of the corresponding metal atoms.
UR - http://www.scopus.com/inward/record.url?scp=23544434997&partnerID=8YFLogxK
U2 - 10.1016/S0020-1693(00)84885-9
DO - 10.1016/S0020-1693(00)84885-9
M3 - Article
AN - SCOPUS:23544434997
SN - 0020-1693
VL - 94
SP - 297
EP - 299
JO - Inorganica Chimica Acta
JF - Inorganica Chimica Acta
IS - 6
ER -