ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Ab initio Hartree-Fock, Møller-Plesset perturbation theory (MP2), and quadratic configuration interaction, using single and double substitutions (QCISD), calculations were carried out for the NF3+ ion. Optimized structures were examined at the various levels of theory. Calculation of the inversion barrier height shows the importance of optimizing the geometry at the post-Hartree-Fock level and the inclusion of polarization functions. The best calculated inversion barrier was 13.3 kcal/mol, compared to an experimental value of 17.3 kcal/mol. The dissociation transition state was computed to determine the well depth of the NF3+ ion and its stability toward dissociation. The computed well depth was 28 and 48 kcal/mol at the SCF and MP2 levels, respectively. © 1994 John Wiley & Sons, Inc.
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560500207
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