Multidimensional effects in dissociative chemisorption: <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">H</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> on Cu and Ni surfaces

C. Engdahl; B. I. Lundqvist; U. Nielsen; J. K. No/rskov

doi:10.1103/PhysRevB.45.11362

Multidimensional effects in dissociative chemisorption: $H_{2}$ on Cu and Ni surfaces

C. Engdahl, B. I. Lundqvist, U. Nielsen, and J. K. No/rskov

Phys. Rev. B 45, 11362 – Published 15 May 1992

Abstract

It is shown that, in order to describe and understand the trends found experimentally for the variation of the $H_{2}$ sticking probability with crystal face on Cu and Ni surfaces, the dynamics of all six molecular degrees of freedom must be included. The effective-medium theory is used to estimate the multidimensional interaction potential and the dynamics is studied using two- and six-dimensional quantum and classical simulations.