An ab initio MO method has been used to calculate the potential energy surface for the formation of HF when H reacts with ClF. The various transition states possibly related to forming HF were optimized. An IRC calcul...An ab initio MO method has been used to calculate the potential energy surface for the formation of HF when H reacts with ClF. The various transition states possibly related to forming HF were optimized. An IRC calculation starting from the collinear F centered transition state was performed and energies of a series of points with bending configurations were also calculated to determine the direct reaction path leading to HF product. Another IRC calculation starting from the H centered transition state was run to determine the migratory path to forming HF. By doing so, the Polanyi’s assumption that it would involve the direct and a migratory mechanisms for the formation of HF when H reacts with ClF has been verified theoretically.展开更多
文摘An ab initio MO method has been used to calculate the potential energy surface for the formation of HF when H reacts with ClF. The various transition states possibly related to forming HF were optimized. An IRC calculation starting from the collinear F centered transition state was performed and energies of a series of points with bending configurations were also calculated to determine the direct reaction path leading to HF product. Another IRC calculation starting from the H centered transition state was run to determine the migratory path to forming HF. By doing so, the Polanyi’s assumption that it would involve the direct and a migratory mechanisms for the formation of HF when H reacts with ClF has been verified theoretically.
