A quantum dynamics study of D{sub 2}+OH{r-arrow}DOH+D on the WSLFH potential energy function.

Journal Article · Thu Sep 18 04:00:00 EDT 2003 · J. Phys. Chem A

DOI:https://doi.org/10.1021/jp030190a· OSTI ID:961240

Defazio, P; Gray, S K

The quantum dynamics of the reaction D{sub 2} + OH {yields} DOH + D on the Wu-Schatz-Lendvay-Fang-Harding ab initio-based potential energy function is investigated. A recently developed four-atom implementation of the real wave packet method is employed. Extensive six-dimensional calculations for a total angular momentum of J = 0 and, within the helicity-decoupled approximation, numerous J > 0 calculations are performed. Cross sections and rate constants for reaction are estimated using a J-shifting procedure and compared with quasi-classical trajectory, transition state theory, and experimental results. The results are also contrasted with comparable results for H{sub 2} + OH. A surprising feature is that our rate constants agree best with zero-curvature transition state theory results, indicating that tunneling may not be as important as expected.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: SC
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 961240
• Report Number(s): ANL/CHM/JA-45685
• Journal Information: J. Phys. Chem A, Journal Name: J. Phys. Chem A Journal Issue: 37 ; Sep. 18, 2003 Vol. 107; ISSN 1089-5639; ISSN JPCAFH
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ANGULAR MOMENTUM
CROSS SECTIONS
DYNAMICS
FUNCTIONS
IMPLEMENTATION
POTENTIAL ENERGY
TUNNEL EFFECT
WAVE PACKETS