Spectroscopic parameters transition-metal compounds

Table 4.7 Spectroscopic parameters of transition-metal compounds PP versus AE (Castro and Salahub 1994 Engel et al. 2001b) results and experimental data (Cheung et aL 1981 Moskovits and DiLella 1980 Moskovits et al. 1984 Murad 1980 Purdum et al. 1982). For 3d elements the valence space includes the complete M shell. NLCCs have been used.

Until recently, NDDO-type SEMO calculations based on MNDO were restricted to main group elements containing only s and p electrons, although older types of SEMO methods had been used for calculating spectroscopic properties [68] and geometries [69] of transition metal compounds. Voityuk and Rosch were the first to describe an extension of AMI to d orbitals, which they called AMl/d, and have reported parameters for Mo [70]. Their approach was based on an extended multipole-multipole interaction scheme [69] and the introduction of two bond-specific... 

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