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Ab initio SCF and Møller—plesset studies on hexafluorides of selenium and tellurium

✍ Scribed by Mariusz Klobukowski

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
607 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

SCF and Moiler-Plesset calculations were done for the systems AB6 (TeFs and SeFs) and ABsE ( T e e -and S e e -) to determine their relative stabilities and geometric structures. The SCF calculations show that both T e e -(as expected) and SeFg-(despite a small central atom) possess nonoctahedral shapes. However, at the Moiler-Plesset level only the TeFg-ion, studied with a large valence basis set, retains nonoctahedral geometry. The calculated structural parameters of the ion in C,, symmetry (the bond lengths are 2.212 and 1.975 A and the bond angles are 104.9 and 83.4 ") differ considerably from the octahedral values (2.101 A and 90.0"), yet the corresponding total energy is only about 1 kcal/mol smaller. The results show significant dependence of the computational predictions on the basis sets used and indicate the need to include electron correlation effects in the studies devoted to establishing the stereochemical activity of the lone electron pair. 0 1993 by John Wiley & Sons, Inc.

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