Three Dimensional Potential Energy Surface For The F3

Abstract

In order to study the F3 system, an accurate global adiabatic potential energy surface is reduced in the present work. The high level ab initio (MCSCF/MRCI level) methods with big basis set aVQZ are used to calculate 27690 potential energy points in MOLPRO quantum chemistry package using Jacobi coordinate. Meanwhile, B-spline fit method is used to reduce the global potential energy surface in this present work. The shallow well complexes are found in the present work when the angles θ = 30°, 60°, and 90°. Analysing the global potential energy surfaces one can get the conclusion that reactants should overcome at least 0.894 eV energy to cross transition state and reach products.