Quasiclassical trajectory (and variational transition state theory) study of the rates and temperature-dependent activation energies of the reactions Mu+H/sub 2/ (completely thermal) and H, D, and Mu+H/sub 2/ (v = 0, j = 2)

Journal Article · Tue Mar 01 04:00:00 EST 1983 · J. Chem. Phys.; (United States)

OSTI ID:6532231

Blais, N C; Truhlar, D G; Garrett, B C

We report forward and backward quasiclassical trajectory calculations of the rate constant for the reaction Mu+H/sub 2/..-->..MuH+H at 444--2400 K. The accuracy of the calculations is assessed by comparison to variational transition state theory, both with and without tunneling contributions, and to experiment. We find the backward trajectory calculations are more accurate, as would be expected since the dynamical bottleneck occurs towards the products in the Mu+H/sub 2/ reaction. Both the reverse trajectory calculations and the variational transition state theory calculations including tunneling agree with the experimental rate constants within a factor of about 2, which is considered very good agreement. We also report trajectory calculations and variational transition state theory calculations for the temperature-dependent activation energy, which increases by about 4 kcal/mol over the temperature range studied. To aid in the interpretation of this temperature dependence and that found in previous studies for H+H/sub 2/ and D+H/sub 2/, we also report temperature-dependent activation energies for the three state-selected rate constants H(D,Mu)+H/sub 2/(v = 0, j = 2) ..-->..H/sub 2/(HD,HMu)+H.

• Research Organization: Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6532231
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 78:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400700* -- Radiochemistry & Nuclear Chemistry
ACTIVATION ENERGY
CHEMICAL REACTION KINETICS
CHEMISTRY
ELEMENTS
ENERGY
HIGH TEMPERATURE
HYDROGEN
KINETICS
MUONIUM
NONMETALS
RADIOCHEMISTRY
REACTION KINETICS
TEMPERATURE DEPENDENCE
VERY HIGH TEMPERATURE