The dissociative adsorption of hydrogen: Two-, three-, and four-dimensional quantum simulations

Citations Over TimeTop 10% of 1990 papers

Abstract

A quantum wave packet calculation for the activated dissociative adsorption of H2 is presented. Restricting the motion of the molecule to lie within a plane normal to the surface we have treated all four molecular degrees of freedom exactly. We compare results obtained using two-, three-, and four-dimensional simulations on the same potential and show that by restricting the molecular orientation, important dynamical effects are lost. The potential employed in the calculations has been obtained using the effective medium approximation. In the simulations it has been possible to treat dissociation, rotations and diffraction on an equal footing. By including a rotational degree of freedom, it is seen that strong orientational effects occur near to the transition state and result in an anisotropic selectivity in the dissociation. By examining the state-to-state scattering probabilities, it is possible to use the nonreacting (scattered) fraction to provide information on the reactive potential energy surface.

Related Papers

• → Nucleophilic Substitution Dynamics: Comparing Wave Packet Calculations with Experiment(2014)28 cited
• → Coupled 3D time-dependent quantum wave-packet study of the O + OH reaction in hyperspherical coordinates on the CHIPR potential energy surface(2017)14 cited
• → Wave packet dynamics of the N(4S)+O2(X 3Σg−)→NO(X 2Π)+O(3P) reaction on the X 2A′ potential energy surface(2001)18 cited
• → A potential energy surface for the ground state of formaldehyde, H₂CO(1A₁)(1980)38 cited
• → Time-dependent quantum dynamics study of reactive scattering of the HD+CN system in the potential averaged 5D model(2000)2 cited