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- W2043971451 abstract "Gas-phase reactions between silane (SiH4) and water (H2O) were investigated using ab initio calculations at the CCSD(T)/6-311++G**//MP2/6-31+G* level. Within the energy range of 160 kcal/mol, we located 40 equilibrium and 27 transition states on the potential energy surfaces of the Si−O−H systems. Over an energy barrier of 46.61 kcal/mol, the weakly bonded molecular complex SiH4−H2O can eliminate first H2 molecule and produce silanol (SiH3OH). The transition state is a dihydrogen-bonded structure with retention of the silane configuration. The total energy of the direct products SiH3OH + H2 is −10.83 kcal/mol relative to the reactants. Over an energy barrier of 58.09 kcal/mol, SiH4−H2O can eliminate first H2 and produce a transient dative bonded complex SiH2−H2O. Providing more energy to the system, SiH4−H2O can dissociate atomically and the initial products can further eliminate H2 or H, producing smaller species including molecules SiH−OH, SiH2−O, Si−H2O, and SiO and radicals SiH2−OH, SiH−H2O, HSiO, and HOSi." @default.
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- W2043971451 date "2004-02-01" @default.
- W2043971451 modified "2023-09-26" @default.
- W2043971451 title "Gas-Phase Reactions between Silane and Water: A Theoretical Study" @default.
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- W2043971451 doi "https://doi.org/10.1021/jp036836g" @default.
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