The effect of surface relaxation on the N-2 dissociation rate on stepped Ru: A Transition State Theory Study

van Harrevelt R, Honkala K, Norskov JK, Manthe U. The effect of surface relaxation on the N2 dissociation rate on stepped Ru: A Transition State Theory Study. Journal of Chemical Physics. 2006;124(2):026102: 026102

The reaction rate for dissociative adsorption of N-2 on stepped Ru(0001): Six-dimensional quantum calculations

van Harrevelt R, Honkala K, Norskov JK, Manthe U. The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): Six-dimensional quantum calculations. Journal of Chemical Physics. 2005;122(23): 234702.Quantum-mechanical calculations of the reaction rate for dissociative adsorption of N-2 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. (C) 2005 American Institute of Physics

Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3

Nyman G, van Harrevelt R, Manthe U. Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3. JOURNAL OF PHYSICAL CHEMISTRY A. 2007;111(41):10331-10337

Accurate quantum calculations of the reaction rates for H/D+CH4

van Harrevelt R, Nyman G, Manthe U. Accurate quantum calculations of the reaction rates for H/D+CH4. JOURNAL OF CHEMICAL PHYSICS. 2007;126(8): 84303

Vibration-rotation-tunneling states of the benzene dimer: an ab initio study

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