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Theoretical studies of organometallic compounds. II. All electron and pseudopotential calculations of M (CH 3 ) n Cl 4 − n ( M = C, Si, Ge, Sn, Pb; n = 0–4)
Author(s) -
Jonas Volker,
Frenking Gernot,
Reetz Manfred T.
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130803
Subject(s) - pseudopotential , group 2 organometallic chemistry , chemistry , computational chemistry , physics , crystallography , materials science , atomic physics , quantum mechanics , molecule
The performance of effective core potentials (ECP) for the main group elements of group IV has been studied by calculating the geometries and reaction energies of isodesmic reactions for the molecules M (CH 3 ) n Cl 4 − n ( M = C, Si, Ge, Sn, Pb; n = 0–4) at the Hartree–Fock level of theory. The results are compared with data from all electron calculations and experimental results as far as available. The all electron calculations were performed with a 3‐21G(d) and a 6‐31G(d) basis set for Si, a (43321/4321/41) basis set for Ge, and a (433321/43321/431) basis set for Sn. For the ECP calculations the potentials developed by Hay and Wadt with a configuration ( n ) s a ( n ) p b and the valence basis set (21/21), extended by a set of d functions, are employed. © 1992 by John Wiley & Sons, Inc.