A quantum dynamics study of H{sub 2} + OH {r_arrow} H{sub 2}O + H employing the Wu-Schatz-Lendvay-Fang-Harding potential function and a four-atom implementation of the real wave packet method.

Journal Article · Mon Jul 22 04:00:00 EDT 2002 · J. Chem. Phys.

DOI:https://doi.org/10.1063/1.1487824· OSTI ID:949619

Goldfield, E M; Gray, S K

We carry out numerous six-dimensional wave packet propagations for H{sub 2} + OH {yields} H{sub 2}O + H on the ab initio based, Wu-Schatz-Lendvay-Fang-Harding potential energy function. For comparison, some calculations are also carried out on the older but more widely studied potential function of Walch, Dunning, Schatz, and Elgersma. The energy dependence of the total angular momentum J = 0 cumulative reaction probability is obtained and J-shifting is used to estimate the bimolecular rate constant as a function of temperature. Some J>0 calculations are also carried out. A novel J-shifting procedure, designed to more accurately describe the effects of angular momentum, is introduced. We compare our results with transition state theory calculations and experiment. An important feature of our work is the development of an efficient, four-atom, parallel implementation of the real wave packet method, augmented with a recently developed finite difference method.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: SC; NSF
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 949619
• Report Number(s): ANL/CHM/JA-42583
• Journal Information: J. Chem. Phys., Journal Name: J. Chem. Phys. Journal Issue: 4 ; Jul. 22, 2002 Vol. 117; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ANGULAR MOMENTUM
ENERGY DEPENDENCE
FINITE DIFFERENCE METHOD
IMPLEMENTATION
POTENTIAL ENERGY
PROBABILITY
WAVE PACKETS