LEPS POTENTIAL FOR H-3 FROM FORCE-FIELD DATA

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 V 2, 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. © 1979 American Institute of Physics.