TITLE

Potential energy surfaces and reactive dynamics of Zn(3P) with H2

AUTHOR(S)
Salazar, Michael R.; Simons, Jack
PUB. DATE
December 1996
SOURCE
Journal of Chemical Physics;12/22/1996, Vol. 105 Issue 24, p10919
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The ab initio potential energy surfaces pertinent to Zn([SUP3]P) + H[SUB2] → ZnH([SUP2]Σ) + H have been calculated and are described. For thermal collisions, the dominant reactive surfaces is identified and a mechanism for the reaction on this surface, which may explain the rotational state populations in the ZnH products, is proposed. A novel dynamical technique of running classical simulations on ab initio surfaces, using a piecewise tessellation rather than a global functional fit, is briefly introduced with sample trajectories shown.
ACCESSION #
9815268

 

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