Potential energy surfaces of CH5+by non-empirical calculations
- 1 January 1971
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 20 (1) , 81-92
- https://doi.org/10.1080/00268977100100091
Abstract
Potential energy surfaces have been calculated for various configurations of the CH5 + ion using a non-empirical LCAO SCF MO method with a minimum basis set of Slater-type orbitals. Emphasis has been placed on a wide coverage of the surface rather than on accurate values for the extrema. The approach of H2 along the C 3 axis of CH3 + leads to a stable Cs configuration and no activation energy is required. The D 3h and C 4v configurations can be considered as limiting forms of a C2v molecule in which H2 approaches the CH3 + along a C 2 axis. We have shown that the formation of CH5 + by this route requires a high activation energy.Keywords
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