| Autor: |
Aguado, Alfredo, Tablero, César, Paniagua, Miguel |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 4/22/1999, Vol. 110 Issue 16, p7789, 7p |
| Abstrakt: |
The ground-state adiabatic potential energy surface was computed for 2836 conformations of H[SUB5], using a multiple reference single and double excitation configuration interaction program and an extended basis set. The transition state obtained is that of a pentagon with D[SUB5h] symmetry. We find the energy barrier to lie at 81 kcal/mol within ±1 kcal/mol if a multireference Davidson's correction is employed, while the D[SUBe](H[SUB2]) at this level was 109 kcal/mol. The calculations presented here clearly show the energy of H[SUB5] in D[SUB5h] symmetry to be 28 kcal/mol below the dissociation energy of H[SUB2], and therefore a bimolecular mechanism, in the presence of hydrogen atoms, could indeed be considered for the exchange process: H[SUB2]+D[SUB2]+H→2HD+H. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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