The electronic structure of transition metal complexes containing organic ligands

Application of the multiple scattering X.alpha. molecular orbital method to the determination of the electronic structure of metallocene compounds. 1. Dibenzenechromium and its cation

“…3 Furthermore, it is in qualitative agreement with an ESCA study of showing that the Cr atom in CrfCsHeh carries a partial positive charge, and with the previous theoretical estimations of Hillier and Canadine9 (+0.54) and Fitzpatrick et al 33 (from +0.49 to +0.41 depending on the geometry used). In fact, a charge of +0.86 on Cr is a more realistic estimation than the ab initio result of +2.66 found by Guest et al 24 (such an excessive value could be attributed to an effect of the minimum basis set used by these authors) and the GTO-CNDO/2 result of -0.22 obtained by Saillard et al32 (this negative value may be attributed to the questionable electronic structure predicted in this work).…”

Ionization Energies and Bonding Scheme of Multiple-Decker Sandwich Clusters: Mn(C6H6)n+1

“…In fact, it was confirmed by theoretical calculations that these configurations correspond to the ground states of the complexes. Namely, the ground states of M(C 6 H 6 ) 2 with M = Ti, V, and Cr are 1 A 1g , 2 A 1g , and 1 A 1g , respectively. ,− …”

Photoelectron spectra of the group IVA halides

“…Ab initio " ASCF " calculations have shown that these effects are of particular importance in transition metal compounds because of the relatively large relaxation energy associated with molecular orbitals localized mainly on the metal atom. [33][34][35][36] I n this connection it is of some interest to compare atomic relaxation energies for the outer of subshell of group IVA M+ ions with halogen valence p subshell relaxation energies (table 7). These data indicate that differential relaxation effects will probably be less important in group IVA compounds than in compounds containing one of the later transition elements (e.g., Ni) because of the lower relaxation energy in the relatively diffuse valence d subshell of IVA elements.…”