The effect of surface relaxation on the N2 dissociation rate on stepped Ru: a transition state theory study.
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چکیده
منابع مشابه
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.
Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N2 on stepped Ru(0001) are presented. Converged six-dimensional quantum calculations for this heavy-atom reaction have been performed using the multiconfiguration time-dependent Hartree method. A potential-energy surface for the transition-state region is constructed from density-functional theory calculations u...
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عنوان ژورنال:
- The Journal of chemical physics
دوره 124 2 شماره
صفحات -
تاریخ انتشار 2006