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Advances in Physical Chemistry
Volume 2012 (2012), Article ID 720197, 17 pages
Review Article

Potential Energy Surfaces for Reactions of X Metal Atoms (X = Cu, Zn, Cd, Ga, Al, Au, or Hg) with YH4 Molecules (Y = C, Si, or Ge) and Transition Probabilities at Avoided Crossings in Some Cases

1Instituto de Física, Universidad Nacional Autónoma de México, A.P. 20-364, 01000 Ciudad de México, DF, Mexico
2División de Estudios de Posgrado e Investigación, Instituto Tecnológico de Toluca, A.P. 890, 52140 Metepec Edo. Mex, Mexico

Received 14 July 2011; Revised 4 October 2011; Accepted 22 November 2011

Academic Editor: Laimutis Bytautas

Copyright © 2012 Octavio Novaro et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


We review ab initio studies based on quantum mechanics on the most important mechanisms of reaction leading to the C–H, Si–H, and Ge–H bond breaking of methane, silane, and germane, respectively, by a metal atom in the lowest states in C s symmetry: X(2nd excited state, 1st excited state and ground state) + YH4 H3XYH H + XYH3 and XH + YH3. with X = Au, Zn, Cd, Hg, Al, and G, and Y = C, Si, and Ge. Important issues considered here are (a) the role that the occupation of the d-, s-, or p-shells of the metal atom plays in the interactions with a methane or silane or germane molecule, (b) the role of either singlet or doublet excited states of metals on the reaction barriers, and (c) the role of transition probabilities for different families of reacting metals with these gases, using the H–X–Y angle as a reaction coordinate. The breaking of the Y–H bond of YH4 is useful in the production of amorphous hydrogenated films, necessary in several fields of industry.