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Article
Potential Energy Surfaces for the Reaction Si (Silicon) + H2O (Water)
Journal of Physical Chemistry (1988)
  • Shogo Sakai
  • Mark S. Gordon
  • Kenneth D. Jordan, University of Pittsburgh - Main Campus
Abstract

The potential energy surfaces for the reactions of silicon atom (ID and 3P) with the water molecule were calculated by ab initio self-consistent field (SCF) methods. The transition states for the insertion of silicon atom into the D--H bond of water were also calculated by the multiconfigurational SCF method. It is found that the crossing point of the singlet and triplet surfaces along the insertion reaction paths is near the transition state for the triplet rearrangement from the Si:OH2 complex to HSiOH. The potential energy surfaces for the 1,2-hydrogen migration HSiOH- H2Si0 in the singlet and triplet states and the hydrogen (H2) elimination from HSiOH and H2Si0 were also investigated.

Disciplines
Publication Date
December, 1988
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 92 (1988): 7053, doi:10.1021/j100336a006. Copyright 1988 American Chemical Society.
Citation Information
Shogo Sakai, Mark S. Gordon and Kenneth D. Jordan. "Potential Energy Surfaces for the Reaction Si (Silicon) + H2O (Water)" Journal of Physical Chemistry Vol. 92 Iss. 25 (1988)
Available at: http://works.bepress.com/mark_gordon/74/