Chemistry of High Energy Atomic Fluorine: Steady State Kinetic Theory Model Calculations for the ¹⁸F + H₂ Reaction III

Steady State Kinetic Theory Model Calculations

“…However, recent evidence has shown that Information concerning the energy ränge characteristics of nonthermal reactions is difficuh, if not impossible, to obtain from conventional moderator experiments [14,16,17]. In the present study the influence of Ar additive upon the dynamical and energetic features of the nonthermal + Hj reaction [19][20][21][22][23] has been elucidated with the aid of the steady State kinetic theory of hot atom reactions [21,24,25]. This work represents the first adaptation of the steady State theory for modeling a mukicomponent reaction system.…”

“…Theoretical reactive cross sections obtained from quasiclassical trajectory caiculations [20] have been utilized in simulations of the nuclear recoil '*F + H^ process [21][22][23]. The computational procedure developed at this laboratory, which has been described in detail elsewhere [21,26], has utilized a local equilibrium Solution of the time dependent Bohzmann equation. The hot atom {A ) laboratory momentum density (g^) is approximated using a Maxwellian distribution in which the time (r) dependence follows from the relaxation of the hot atom temperature (7^).…”

“…Further discussion concerning the limitations of Eq. (1) has been given elsewhere [21,22,25], The time derivative of the total kinetic energy [E^{t)i\ follows from Eq. (1) together with the Boltzmann equation.…”

“…The %"{t), and K (f) terms foUow directly from the Boltzmann equation [21,26] together with analytical representations for the quasiclassical trajectory reactive cross sections [20,26].…”

“…Nonreactive encounters thus exclusively cause cooling ofg^, while reactions often lead to heating through removal of less energetic recoil species. The cooling rate is formulated as the product of the average energy transferred per elastic collision multiplied by the hard sphere hot atom vs. reservoir particle (R^) collision frequency [21,22,26].^ The 24.2 A^ self-collision hard sphere cross section for F, which has been approximated using averaged force constant data for Ne, yielded mbced elastic cross sections of 25.9 Ä' and 30.1 A^ for '®F w. H^ and Ar, respectively [31].…”