ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The geometries and dissociation energies for the Fe—C and C—H bonds of FeCHn and FeCHn+ (n = 1, 2, 3) have been calculated by ab initio quantum mechanical methods using different effective core potential models and Møller-Plesset perturbation theory. The HW3 ECP model, which has a configuration [core] (n-1)s2, (n-1)p6, (n-1)d1, (n)sm for the transition metals, is clearly superior to the larger core LANL1DZ ECP model with the configuration [core] (n-1)d1, (n)sm. The Fe—C bond energies calculated at correlated levels using the HW3 ECP are in much better agreement with experiment than the LANL1DZ results. This effect is mainly due to the higher number of correlated electrons rather than the inclusion of the outermost core electrons in the Hartree-Fock calculation. At the PMP4/HW3TZ/6-31G(d)//MP2/HW3TZ/6-31G(d) level, the theoretically predicted Fe—C bond energies for FeCHn+ are in the range of 80% of the experimental values and have nearly the same accuracy as all-electron calculations using large valence basis sets and the MCPF method for the correlation energy. © 1992 by John Wiley & Sons, Inc.
Additional Material:
20 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540131003
