Dynamics calculations of kinetic isotope effects for the reactions of muonium atoms with F/sub 2/ and Cl/sub 2/

Technical Report · Wed Jan 01 04:00:00 EST 1986

OSTI ID:5617960

Steckler, R; Truhlar, D G; Garrett, B C

Variational-transition-state theory with semiclassical ground-state transmission coefficients is applied to calculate reaction rate constants, activation energies, and kinetic isotope effects for the protium (H) and muonium (Mu) cases of H + F/sub 2/ to HF + F and H + Cl/sub 2/ to HCl + Cl. The authors examine four potential energy surfaces for H + F/sub 2/ and two for H + Cl/sub 2/. For H + F/sub 2/ there is an unresolved difference between the available experiments; the calculations are consistent with the Mu experiments of Fleming and coworkers and with the H experiment of Albright et al., but not with the H experiment of Homann et al. For H + Cl/sub 2/ the calculations based on the surface of Polanyi and coworkers are in good agreement with experiment, but those based on the surface of Last and Baer are not. For both reactions, the Mu rate constants and the kinetic isotope effects are greatly enhanced by tunneling.

• OSTI ID: 5617960
• Report Number(s): AD-A-185070/0/XAB
• Country of Publication: United States
• Language: English

Related Subjects

640303* -- Atomic
Molecular & Chemical Physics-- Positronium
Muonium
& Muonic & Mesic Atoms & Molecules
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
ATOMS
CHLORINE
COLLISIONS
ELEMENTARY PARTICLES
ELEMENTS
FERMIONS
FLUORINE
HALOGENS
ISOTOPE EFFECTS
KINETICS
LEPTONS
MOLECULE COLLISIONS
MUONIC ATOMS
MUONS
NONMETALS
REACTION KINETICS