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Table A.3
Relative energies (kcal/mol) and harmonic frequencies (cm-1) of the stationary structures for the HCl+(X2Π) + H2(X1Σg)−→ H2Cl+(X1A1) + H(2S) reaction.
| Species | Level | Energy | Frequency | |||||
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| 1 | 2 | 3 | 4 | 5 | 6 | |||
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| H2 + HCl+ | ab initio | 13.617 | 4403.8 | 2681.5 | ||||
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| PES | 13.599 | 4400.6 | 2679.7 | |||||
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| TS1 | ab initio | 9.976 | 356.5i | 4254.9 | 2662.0 | 534.1 | 351.1 | 211.4 |
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| PES | 10.036 | 361.3i | 4238.7 | 2655.5 | 538.6 | 348.5 | 195.8 | |
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| M2 | ab initio | 3.272 | 3624.0 | 2757.0 | 675.8 | 588.1 | 385.5 | 234.6 |
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| PES | 3.246 | 3614.4 | 2753.2 | 686.1 | 596.6 | 390.9 | 183.0 | |
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| TS2 | ab initio | 3.294 | 391.7i | 3467.2 | 2744.9 | 662.5 | 497.9 | 199.6 |
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| PES | 3.275 | 256.3i | 3481.3 | 2755.7 | 702.0 | 624.3 | 369.1 | |
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| M3 | ab initio | 0.000 | 2779.6 | 1974.2 | 1196.8 | 545.6 | 401.8 | 325.6 |
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| PES | 0.000 | 2780.9 | 1987.9 | 1200.2 | 543.7 | 404.0 | 339.8 | |
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| H + H2Cl+ | ab initio | 3.852 | 2761.5 | 2752.0 | 1219.3 | |||
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| PES | 3.846 | 2764.3 | 2751.9 | 1217.5 | ||||
Notes. “Ab initio” refers to the UCCSD(T)-F12/ cc-pVQZ-F12 optimized values while “PES” refers to the fitted values.
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