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Abstract
A three-dimensional classical trajectory analysis is used to determine the reaction dynamics of the reaction F + D2(v, J) → DF(v′, J′) + D on an assumed London-Eyring-Polanyi-Sato (LEPS) potential energy surface. Monte Carlo procedures are used to start each collision trajectory. An analysis is presented of the dependences of the total reaction cross sections σr and specific reaction cross sections σ(v, J, v′, ER ) on the relative translational energy and initial vibrational and rotational energy of the reagent molecule D2(v, J). Data are presented of the temperature dependences of (1) the vibrational, rotational and translational energy distributions of the reaction products and (2) the rate constants for formation of DF in specific vibrational and rotational states. The probability that direct reaction between atomic fluorine and molecular deuterium will lead to formation of DF in the v′ = 0 state was found to be zero. The ratio k(v′ = 4)/ k(v′ = 3) appears to be independent of temperature and has a value of 0·65, which is in excellent agreement with recent infra-red chemiluminescence experimental data. The ratio k(v′ = 2)/k(v′ = 3) has a slight temperature dependence and, at room temperature, has a value of 0·28. The ratio k(v′ = 1)/k(v′ = 3) was assumed independent of temperature and was assigned a value of 0·08. The results are compared with available experimental data and with previous theoretical studies.
This work reflects research supported by the Air Force Weapons Laboratory under U.S. Air Force Space and Missile Systems Organization (SAMSO) Contract F04701-73-C-0074.
This work reflects research supported by the Air Force Weapons Laboratory under U.S. Air Force Space and Missile Systems Organization (SAMSO) Contract F04701-73-C-0074.
Notes
This work reflects research supported by the Air Force Weapons Laboratory under U.S. Air Force Space and Missile Systems Organization (SAMSO) Contract F04701-73-C-0074.
