| Autor: |
Papas, B. N., Whitten, J. L. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; Nov2011, Vol. 135 Issue 20, p204701, 7p, 6 Diagrams, 1 Chart, 4 Graphs |
| Abstrakt: |
The photochemistry of a solvated hydronium ion near a silver surface is investigated using ab initio self-consistent field and configuration interaction theory. Photoinduced electron attachment can occur at energies in the range of 1.1-1.2 eV depending upon the initial orientation of the hydronium relative to the silver surface. Rearrangement of solvating waters considerably reduces transition state barriers to dissociation on the excited-state potential energy surface, such that fast dissociation of the neutralized hydronium would occur with no barrier. Both the H and H2 product channels are exothermic pathways on the excited state surface and in several instances exothermic compared to the energy of the initial structure. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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