title: The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations.
abstract: 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 using Shepard interpolation. The quantum results are in very good agreement with the results of the harmonic transition-state theory. In contrast to the findings of previous model calculations on similar systems, the tunneling effect is found to be small.
authors: Theoretische Chemie, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany. rob.v.harrevelt@ch.tum.de
authors: Rob
authors: R
authors: van Harrevelt
authors: Karoliina
authors: K
authors: Honkala
authors: Jens K
authors: JK
authors: Norskov
authors: Uwe
authors: U
authors: Manthe