Direct calculation of the equilibrium value of the energy of activation for dissociation of H/sub 3/ by Ar and evidence for the important contribution of collisional dissociation from low vibrational quantum numbers and high rotational quantum numbers at shock tube temperatures

Journal Article · Wed Nov 23 00:00:00 EST 1977 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00466a084· OSTI ID:5184385

Truhlar, D G ^[1]; Blais, N C

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1. Univ. of Minnesota, Minneapolis

A quasi-classical trajectory study was made of the relative contribution to the dissociation rate of collisions with various initial vibrational quantum numbers of para-H/sub 2/ dilute in Ar under conditions of local equilibrium of reactants at 4500/sup 0/K. Large contributions are found from low vibrational quantum numbers. Since vibrational nonequilibrium effects will tend to decrease the relative contribution of high vibrational collisions, this implies even larger contributions from low-vibrational collisions for a rotationally equilibrated, vibrationally nonequilibrated steady state. E/sub a/ at equilibrium was calculated at 6 kcal mol/sup -1/ below D/sub 0/. (JSR)

• OSTI ID: 5184385
• Journal Information: J. Am. Chem. Soc.; (United States), Vol. 99:24
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
08 HYDROGEN
ARGON
MOLECULE-MOLECULE COLLISIONS
HYDROGEN
DISSOCIATION
ACTIVATION ENERGY
REACTION KINETICS
ULTRAHIGH TEMPERATURE
VIBRATIONAL STATES
COLLISIONS
CRYOGENIC FLUIDS
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUIDS
KINETICS
MOLECULE COLLISIONS
NONMETALS
RARE GASES
400201* - Chemical & Physicochemical Properties
080800 - Hydrogen- Properties & Composition