- 作者: Xantheas, Sotiris S. ; Dunning, Thom H., Jr.
- 作者服務機構: Pacific Northwest Laboratory, Richland, Washington, U.S.A.
- 中文摘要: The gas phase chemical reaction, H/sup -/+H/sub 2/O.arrr.H/sub 2/+OH/sup -/, and the effect of an additional water molecule on the reaction, H/sup -/(H/sub 2/O)+H/sub 2/O.arrr.H/sub 2/+ OH/sup -/(H/sub 2/O), have been investigated. The optimal structures and energies of the reactants, products, two stable intermediates, and the transition state connecting the two intermediates have been determined. The additional water molecule does not affect the potential surface congruently: it destabilizes the H/sup -/(H/sub 2/O) minimum, but stabilizes the H/sub 2/...OH/sup -/ minimum and the transition state connecting the two intermediates. However, it stabilizes the products more than the H/sub 2/...OH/sup -/ minimum. Finally, in line with the reduction in the barrier height, the transition state for the H/sup -/(H/sub 2/O) to H/sub 2/...OH/sup -/ isomerization moves further along the reaction path.
- 英文摘要: --
- 中文關鍵字: Solvation; Water Molecule; Chemical Reaction; Structure; Energy; Transition State
- 英文關鍵字: 溶離;水分子;化學反應;結構;能量;過渡狀態