Table 2
Zero-point energy differences (in K) between the reactants and products for the isotope fractionation reactions of H/DCO+ and H/DOC+ with CO.
| Theory | Exp | ||||||
|
|
|
||||||
| Label | Reaction | This worka | L98b | HKD77c | LGFA84d | SA80e | |
|
|
|||||||
| 13C++12C16O →12C++13C16O | 34.5 [34.7] | 36.0 | 35 | 40 ± 6 | |||
| 13C++12C18O →12C++13C18O | 35.4 [35.6] | 37.5 | 36 | ||||
|
|
|||||||
| F1 | H12C16O++13C16O → H13C16O++12C16O | 17.8 [17.6] | 20.0 | 16.5 | 9 | 12 ± 5 | |
| F2 | H12C18O++13C18O → H13C18O++12C18O | 17.8 [17.6] | 19.5 | 16.4 | 8 | ||
| F3 | H12C16O++12C18O → H12C18O++12C16O | 6.4 [6.2] | 7.5 | 6.2 | 14 | 15 ± 5 | |
| F4 | H13C16O++13C18O → H13C18O++13C16O | 6.4 [6.2] | 7.0 | 6.1 | 13 | ||
| F5 | H12C16O++13C18O → H13C18O++12C16O | 24.2 [23.9] | 27.0 | 22.6 | 22 | ||
| F6 | H12C18O++13C16O → H13C16O++12C18O | 11.4 [11.4] | 12.5 | 10.3 | –5 | ≤5 | |
| F1(D) | D12C16O++13C16O → D13C16O++12C16O | 21.7 [21.5] | 23.5 | 20.7 | |||
| F2(D) | D12C18O++13C18O → D13C18O++12C18O | 21.7 [21.5] | 22.5 | 20.9 | |||
| F3(D) | D12C16O++12C18O → D12C18O++12C16O | 7.7 [7.5] | 8.5 | 7.3 | |||
| F4(D) | D13C16O++13C18O → D13C18O++13C16O | 7.7 [7.5] | 7.5 | 7.5 | |||
| F5(D) | D12C16O++13C18O → D13C18O++12C16O | 29.4 [29.0] | 31.0 | 28.2 | |||
| F6(D) | D12C18O++13C16O → D13C16O++12C18O | 14.0 [14.0] | 15.0 | 13.4 | |||
| I1 | H16O12C++13C16O → H16O13C++12C16O | –2.3 [–2.4] | –2.5 | –1.5 | |||
| I2 | H18O12C++13C18O → H18O13C++12C18O | –2.4 [-2.6] | –3.0 | –1.7 | |||
| I3 | H16O12C++12C18O → H18O12C++12C16O | 5.3 [5.2] | 4.0 | 4.7 | |||
| I4 | H16O13C++13C18O → H18O13C++13C16O | 5.2 [5.0] | 3.5 | 4.5 | |||
| I5 | H16O12C++13C18O → H18O13C++12C16O | 3.0 [2.6] | 1.0 | 3.0 | |||
| I6 | H18O12C++13C16O → H16O13C++12C18O | –7.6 [–7.6] | –6.5 | –6.2 | |||
| I1(D) | D16O12C++13C16O → D16O13C++12C16O | –1.8 [–2.0] | –2.0 | –2.1 | |||
| I2(D) | D18O12C++13C18O → D18O13C++12C18O | –1.9 [–2.1] | –3.0 | –2.0 | |||
| I3(D) | D16O12C++12C18O → D18O12C++12C16O | 8.0 [7.8] | 5.0 | 6.2 | |||
| I4(D) | D16O13C++13C18O → D18O13C++13C16O | 7.8 [7.6] | 4.0 | 6.3 | |||
| I5(D) | D16O12C++13C18O → D18O13C++12C16O | 6.0 [5.7] | 2.0 | 4.2 | |||
| I6(D) | D18O12C++13C16O → D16O13C++12C18O | –9.8 [–9.8] | –7.0 | –8.4 | |||
Notes. .
Zero-point energy differences obtained using experimental CO zero-point values from Huber & Herzberg (1979) are given in brackets.
computed from the original data of Henning et al. (1977)
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