Rate Coefficients Calculated by the Bond-Energy Bond-Order Method for Excited State F + H2 in equilibrium with H + HF Reactions.
AEROSPACE CORP EL SEGUNDO CALIF IVAN A GETTING LABS
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Because of the importance of rate coefficients in determining the power output of HF and DF chemical lasers, the bond-energy bond-order BEBO method for predicting rate coefficients is applied herein to the excited-state reactions H2y kcal F in equilibrium with H HFv 0,1,2,3,... and D2y kcal F in equilibrium with D DFv 0,1,2,3,... where the value of y is 0,1,2,4,8,..., kcal of excitation. Inversions for these chemical laser reactions are predicted with this method inasmuch as the computed rate coefficients for the production of vibrationally excited HF and DF are higher than for ground-state HF and DF. Good agreement is obtained between computed and measured rate coefficients for the reaction of H2 and D2 with F atoms. The calculations also indicate that excitation of the H2 and D2 reactants can enhance the HF and DF inversions. An analysis is made to determine the molecular properties responsible for the larger rate coefficient for the formation of excited HF, and the vibrational frequencies are shown to be significant factors. The computations represent the first application of the BEBO method for calculating rate coefficients for the production of excited states. Author
- Lasers and Masers
- Atomic and Molecular Physics and Spectroscopy