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Higher accuracy quantum Monte Carlo calculations of the barrier for the HH2 reaction
 

Summary: NOTES
Higher accuracy quantum Monte Carlo calculations of the barrier
for the HH2 reaction
Kevin E. Riley and James B. Anderson
Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802
Received 19 August 2002; accepted 15 October 2002
DOI: 10.1063/1.1527012
In previous papers we reported calculations of the poten-
tial energy surface for the reaction H H2H2 H using
quantum Monte Carlo methods.13
The energy at the saddle
point in the barrier to reaction was previously reported to be
9.61 0.01 kcal/mol relative to that of separated reactants.
We have repeated the previous calculations using newer
computers about a factor of 100 faster than those used before
along with an improved importance sampling function. The
barrier height obtained in the new calculations is 9.608
0.001 kcal/mol. The uncertainties of several other points in
the potential energy surface have also been reduced by about
a factor of 10.

  

Source: Anderson, James B. - Department of Chemistry, Pennsylvania State University

 

Collections: Chemistry