Trajectory study of energy partition in CF3CN → CF3 + CN dissociation dynamics

Gunnar Nyman, Kjell Rynefors, William L. Hase

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Abstract

The classical trajectory method has been used to study the internal dynamics and unimolecular dissociation of CF3CN at energies consistent with infrared multiphoton excitation conditions. A model potential energy function consisting of Morse stretches and attenuated bending terms is used in the trajectory study. At an excitation energy of 150 kcal/mol the CN K. The vibrational and rotational distributions are approximately Boltzmann. This energy partitioning is in good agreement with recent experimental results. The trajectory unimolecular rate constants and lifetime distributions for CF3CN dissociation are consistent with intrinsic RRKM behaviour.

Original languageEnglish
Pages (from-to)27-39
Number of pages13
JournalChemical Physics
Volume110
Issue number1
DOIs
StatePublished - Dec 1 1986

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