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- W1993654258 abstract "The potential energy surfaces of the reactions H+ClF→Hcl+F, H+FCl→HF+Cl, H+F2→HF+F, and H+Cl2→HCl+Cl have been investigated using ab initio molecular orbital theory. Calculations were done using polarized double zeta basis sets as the SOGVB+POL–CI level. The barrier heights uncorrected for zero-point effects for the above reactions are 3.2, 9.6, 5.2, and 2.9 kcal/mol, respectively. The transition states for the H+F2 and H+FCl reactions are found to be collinear, while the transition states for the H+FClF and H+Cl2 reactions are found to be bent. The potential surface for a hydrogen migrating from Cl to F in the region of the transition state for H+ClF was found to be very repulsive." @default.
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- W1993654258 date "1981-08-15" @default.
- W1993654258 modified "2023-10-09" @default.
- W1993654258 title "Location and energetics of transition states for the reactions H+ClF, H+FCl, H+F<sub>2</sub>, and H+Cl<sub>2</sub>" @default.
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- W1993654258 doi "https://doi.org/10.1063/1.442229" @default.
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