Abstract
The recently developed model core potentials for the main-group elements were used in a systematic investigation of their reliability and predictive power in the studies of the prospective ligand building blocks for organometallic complexes. The molecules studied include: homonuclear diatomics (Group VB: N 2, P 2, As 2, Sb 2 and the halogens: F 2, Cl 2, Br 2, I 2); heteronuclear diatomics (CO analogues XY, where X=C, Si, Ge, Sn, and Y=O, S, Se, Te; and interhalogen compounds); triatomic hydrides AH 2 (OH 2, SH 2, SeH 2, TeH 2), triatomic oxides (CO 2 and SO 2), tetra-atomic hydrides AH 3 (NH 3, PH 3, AsH 3, SbH 3), tetra-atomic analogues of NF 3, and small hydrocarbons (C 2H 2, C 2H 4, CH 2). Molecular geometries were optimized using a modified Powell method of searches along conjugate directions and the results compared with experimental data. Electron correlation effects were studied at the MP2 and CISD levels.
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