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Table A.1
Geometries (lengths in Å and angles in °) of the stationary points for the HCl + (X2Π) + H2(X1Σg) → H2Cl+(X1A1) + H(2S) reaction.
| Species | Level | RHH′ | RHH′′ | RH′′Cl | ΘHH′Cl | ΘH′′ClH′ | ΦHH′ClH′′ |
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| H2 + HCl+ | ab initio | 0.74148 | 1.31596 | ||||
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| PES | 0.74151 | 1.31585 | |||||
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| TS1 | ab initio | 0.75063 | 2.06285 | 1.31670 | 82.48 | 41.22 | 81.34 |
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| PES | 0.75046 | 2.05911 | 1.31666 | 82.45 | 41.26 | 81.31 | |
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| M2 | ab initio | 0.79532 | 2.39800 | 1.30530 | 79.03 | 87.34 | 89.36 |
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| PES | 0.79498 | 2.39768 | 1.30559 | 78.95 | 87.25 | 89.46 | |
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| TS2 | ab initio | 0.80189 | 2.48691 | 1.30501 | 99.13 | 88.31 | 84.33 |
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| PES | 0.80166 | 2.48873 | 1.30524 | 99.04 | 88.61 | 83.59 | |
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| M3 | ab initio | 1.38323 | 3.13620 | 1.30247 | 179.24 | 94.35 | 180.00 |
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| PES | 1.38748 | 3.14005 | 1.30261 | 179.22 | 94.38 | 180.00 | |
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| H + H2Cl+ | ab initio | 1.30554 | 94.38 | ||||
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| PES | 1.30542 | 94.38 | |||||
Notes. “Ab intio” refers to the UCCSD(T)-F12/ cc-pVQZ-F12 optimized values while “PES” refers to the fitted values.
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