An algebraic variational approach to dissociative adsorption of a diatomic molecule on a smooth metal surface

Jia Sheng, John Zhang

Research output: Contribution to journalArticle

Abstract

A general theoretical treatment employing a time-independent algebraic variational method (S-matrix Kohn variational method) for dissociative adsorption of a diatomic molecule on a smooth metal surface is presented. The time-independent scattering treatment using the S-matrix Kohn variational method naturally enables one to obtain accurate state-to-state reaction probabilities for dissociative adsorption of molecules on surfaces. In this paper, the S-matrix Kohn variational method is adapted to the 3D dissociative adsorption of H2 on Ni(100) surface treated as a flat surface, and the state-to-state transition probabilities are obtained. The dependence of the dissociation probabilities on the initial rovibrational state of H 2(vjm) is examined. As a result of flat surface approximation, which conserves the rotation quantum number jz=m, the exchange symmetry of H2 has an important consequence on the vibrations of the adsorbates. Specially if the rotational state of H2 satisfies the condition j+m=odd, the vibrational quantum number of two adsorbed hydrogen atoms must be different. The orientational effect of rotation is such that the in-plane rotation (m=j) is more favorable for molecular dissociation on surface than the out-of-plane rotation (m=0).

Original languageEnglish (US)
Pages (from-to)6784-6791
Number of pages8
JournalThe Journal of chemical physics
Volume97
Issue number9
StatePublished - 1992

Fingerprint

diatomic molecules
metal surfaces
Metals
Adsorption
Molecules
adsorption
quantum numbers
flat surfaces
matrices
dissociation
rotational states
transition probabilities
adatoms
hydrogen atoms
Adsorbates
vibration
Hydrogen
symmetry
approximation
scattering

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

An algebraic variational approach to dissociative adsorption of a diatomic molecule on a smooth metal surface. / Sheng, Jia; Zhang, John.

In: The Journal of chemical physics, Vol. 97, No. 9, 1992, p. 6784-6791.

Research output: Contribution to journalArticle

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