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Published on: November 12, 2016
Theoretical Study on the Quantum Dynamics of Highly Energetic 14N + 15N15N Isotope Exchange Reactions
Anuj Tak1, Debasish Koner2, Suraj Kumar1
1Department of Chemistry, Indian Institute of Technology Patna, Patna801103, India.
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The reaction dynamics of the 14N + 15N15N isotopic exchange reaction are investigated using time-dependent wave packet propagation within the centrifugal-sudden approximation together with a fully coupled treatment that explicitly includes Coriolis coupling interactions. Complementary quasi-classical trajectory simulations are also performed on the ground electronic N3(4A″) potential energy surface. Both para-15N15N (j = 0) and ortho-15N15N (j = 1) initial states are considered, with emphasis on transient complex formation, reaction thresholds, and the dependence of reaction probabilities and integral cross sections on collision energy. The influence of total angular momentum and vibrational excitation of the diatomic reactant on the reactivity is also examined for both ortho and para configurations.
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