Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
83 (1985), S. 6055-6056
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The inversion barriers of NF+ 3(overdot) and CF ⋅ 3 have been calculated using ab initio molecular orbital theory. Geometries were optimized with a polarized double zeta basis set. The final inversion barriers were calculated with a near Hartree–Fock basis set of the form [10,6,4/5,3,2]. The inversion barriers are 12.3 kcal/mol for NF+ 3(overdot) and 35.2 kcal/mol for CF ⋅ 3. Estimates of correlation corrections from FO-CI calculations suggest that these are upper limits to the barrier heights. There is a clear discrepancy between the calculated value and an experimental estimate for NF+ 3(overdot).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.449593
Permalink
|
Location |
Call Number |
Expected |
Availability |