Name
Abstract | ||
|---|---|---|
SCF and Moller-Plesset calculations were done for the systems AB6 (TeF6 and SeF6) and AB6E (TeF62- and SeF62-) to determine their relative stabilities and geometric structures. The SCF calculations show that both TeF62- (as expected) and SeF62- (despite a small central atom) possess nonoctahedral shapes. However, at the Moller-Plesset level only the TeF62- ion, studied with a large valence basis set, retains nonoctahedral geometry. The calculated structural parameters of the ion in C3v symmetry (the bond lengths are 2.212 and 1.975 angstrom and the bond angles are 104.9 and 83.4-degrees) differ considerably from the octahedral values (2.101 angstrom and 90.0-degrees), 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. (C) 1993 by John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
1993 | 10.1002/jcc.540141012 | Journal of Computational Chemistry |
Field | DocType | Volume |
Møller–Plesset perturbation theory,Valence (chemistry),Ab initio quantum chemistry methods,Electronic correlation,Computational chemistry,Molecular geometry,Chemistry,Bond length,Ab initio,Basis set | Journal | 14 |
Issue | ISSN | Citations |
10 | 0192-8651 | 0 |
PageRank | References | Authors |
0.34 | 0 | 1 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Mariusz Klobukowski | 1 | 2 | 3.72 |