A LEPS potential for H3from force field data

摘要

A new potential energy surface for H3of the Londonndash;Eyringndash;Polanyindash;Sato type has been obtained which reproduces the best available estimates for the geometry, classical barrier height, and quadratic force constants of theDinfin;hsaddle point. Other attributes of the surface, e.g., minimum energy profile for the exchange process, spherically averaged potentialV0, and leading anisotropic potentialV2, 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.