# Signatures of site-specific reaction of H[sub 2] on Cu(100)

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A detailed comparison of quasiclassical trajectory (QCT) and quantum mechanical (QM) reaction probabilities and differential cross sections for the H+D2â†’HD+D reaction at the collision energies of 0.54 and 1.29 eV has been carried out using the same potential energy surface. The...

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To understand the influence of reactant internal excitation and orientation on the dissociative chemisorption of water on Cu(111), a quasi-seven-dimensional quantum dynamics study has been carried out on a refined potential energy surface (PES). The new PES was modified in the asymptotic region...

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The authors report a global potential energy surface for the ground electronic state of HO2(X 2Aâ€³), which improves upon the XXZLG potential [Xu and et al., J. Chem. Phys. 122, 244305 (2005)] with additional high-level ab initio points for the long-range interaction potential in the O+OH...

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Quantum mechanical (QM) and quasi-classical trajectory (QCT) calculations have been performed for the Cl+H[sub 2], Cl+D[sub 2], Cl+HDâ†’ HCl(DCl)+D(H) reactions in order to determine integral cross sections as a function of collision energy and for different reagent rotational quantum...

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We extend to full dimensionality a recently developed wave packet method [M. T. CvitasË‡ and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] for computing the state-to-state quantum dynamics of AB + CD â†’ ABC + D reactions and also increase the computational efficiency of the method....

- A comparative account of quantum dynamics of the H+ + H2 reaction at low temperature on two different potential energy surfaces. Rao, T. Rajagopala; Mahapatra, S.; Honvault, P. // Journal of Chemical Physics;8/14/2014, Vol. 141 Issue 6, p1
Rotationally resolved reaction probabilities, integral cross sections, and rate constant for the H+ + H2 (v = 0, j = 0 or 1) â†’ H2 (v' = 0, j') + H + reaction are calculated using a timeindependent quantum mechanical method and the potential energy surface of Kamisaka et al. [J. Chem....