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Exact quantum Monte Carlo calculations of the potential energy surface for the reaction H+H,-+H,+H
 

Summary: Exact quantum Monte Carlo calculations of the potential energy surface
for the reaction H+H,-+H,+H
Drake L. Diedrich and James B. Anderson
Department of Chemistry,ThePennsylvaniaState University, University Park, Pennsylvania16802
(Received 13 December 1993; accepted 15 February 1994)
We report "exact" quantum Monte Carlo calculations of the potential energy surface for the reaction
H+H2-+H2+H. The method used is free of systematic error. The statistical or sampling error was
reduced to 20.10 kcaYmo1 for severaI hundred points distributed across the surface, to 20.02
kcal/mol for the minimum energy approach of H to HZ, to kO.02 kcal/mol near the saddle point, and
to +O.Ol kcal/mol at the saddle point. The upper and lower surfaces in the region of the Jahn-Teller
cusp were determined with a statistical error of r0.2 kcal/mol.
INTRODUCTION
In a previous paper' we reported quantum Monte Carlo
calculations of the barrier. height for the reaction
H+H,-+H,+H. The energy was determined to be 9.61r0.01
kcal/mol at the saddle point. In this paper we report addi-
tional calculations to accuracies of 20.1 kca.l/mol or better
for points distributed over the complete potential energy sur-
face.
The first ab initio &lculations of the H-H-H surface

  

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

 

Collections: Chemistry