A LEPS potential for H3 from force field data
- 15 April 1979
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 70 (8), 3786-3795
- https://doi.org/10.1063/1.437929
Abstract
A new potential energy surface for H3 of the London–Eyring–Polanyi–Sato type has been obtained which reproduces the best available estimates for the geometry, classical barrier height, and quadratic force constants of the D∞h saddle point. Other attributes of the surface, e.g., minimum energy profile for the exchange process, spherically averaged potential V0, and leading anisotropic potential V2, are also shown to be in good agreement with the best available estimates. The simplicity of its functional form further commends it for future dynamical studies.Keywords
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