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- W2045852468 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: N2, P2, As2, Sb2 and the halogens: F2, Cl2, Br2, I2); heteronuclear diatomics (CO analogues XY, where X=C, Si, Ge, Sn, and Y=O, S, Se, Te; and interhalogen compounds); triatomic hydrides AH2 (OH2, SH2, SeH2, TeH2), triatomic oxides (CO2 and SO2), tetra-atomic hydrides AH3 (NH3, PH3, AsH3, SbH3), tetra-atomic analogues of NF3, and small hydrocarbons (C2H2, C2H4, CH2). 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." @default.
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- W2045852468 date "1998-09-01" @default.
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- W2045852468 title "Calibration and benchmarking of model core potentials: applications to systems containing main-group elements" @default.
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- W2045852468 doi "https://doi.org/10.1016/s0166-1280(98)00173-0" @default.
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