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Calculated Energies & Rates of HHeF Reaction at Various Levels

This report presents Born-Oppenheimer energies of reaction and barrier heights for HHeF converting to HF, H, F, and He at different levels. Rate constants are calculated using conventional and harmonic methods, with potential energy curves and Arrhenius plots.

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Calculated Energies & Rates of HHeF Reaction at Various Levels

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  1. 進 度 報 告 日期: 2005/11/23 • HHeF

  2. Table 1: Calculated Born-Oppenheimer Energies of Reaction and Barrier Heights (in kcal/mol) for HHeF → HF + He at Various Levels.

  3. Table 2: Calculated Born-Oppenheimer Energies of Reaction and Barrier Heights(in kcal/mol) for HHeF → H + F + He reactions at Various Levels.

  4. Table 3: Calculated Rate Constants (in s−1) of HHeF → HF + He aThe conventional method using continuous energy levels for tunneling. buse harmonic approximation.

  5. Table 4: Calculated Rate Constants (in s−1) of HHeF  H + He + F aThe conventional method using continuous energy levels for tunneling. buse harmonic approximation.

  6. Figure 1. Calaulated dual level potential energy curves along the reaction path for HHeF → HF + He.

  7. Figure 2. Calaulated dual level potential energy curves along the reaction path for HHeF → H + F + He.

  8. Figure 3. Arrhenius plot of the calculated rate constants for the HHeF → HF + He reaction.

  9. Figure 4. Arrhenius plot of the calculated rate constants for the HHeF → H + F +He reaction.

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