THEORETICAL-STUDIES OF ORGANOMETALLIC COMPOUNDS .1. ALL ELECTRON AND PSEUDOPOTENTIAL CALCULATIONS OF TI(CH3)NCL4-N (N = O-4)

被引:73
作者
JONAS, V
FRENKING, G
REETZ, MT
机构
[1] UNIV MARBURG, FACHBEREICH CHEM, HANS MEERWEIN STR, W-3550 MARBURG, GERMANY
[2] MAX PLANCK INST KOHLENFORSCH, W-4330 MULHEIM AN DER RUHR 1, GERMANY
关键词
D O I
10.1002/jcc.540130802
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The performance of effective core potentials (ECP) and model potentials (MP) has been studied by calculating the geometries and reaction energies of isodesmic reactions for the molecules Ti(CH3)nCl4-n, (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 basis set from Hehre and a (53321/521/41) basis set from Huzinaga. For the ECP calculations the potentials developed by Hay and Wadt, and for the MP calculations, the model potentials developed by Sakai and Huzinaga, are employed.
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页码:919 / 934
页数:16
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