Anab initio MO study on the direct and migratory reaction mechanism for the formation of HF in H + CIF system |
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Authors: | Lan Chen Yinming Pan Zunsheng Cai Xuezhuang Zhao |
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Affiliation: | (1) Department of Chemistry, Nankai University, 300071 Tianjin, China |
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Abstract: | Anab initio MO method has been used to calculate the potential energy surface for the formation of HF when H reacts with C1F. 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 CIF has been verified theoretically. Project supported by the National Natural Science Foundation of China. |
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Keywords: | chlorine fluoride ab initio calculation potential energy surface |
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