Quantum dynamics of reaction on the state (original) (raw)

Abstract

The Hð 2 SÞ þ FOð 2 ÅÞ ! HFð 1 AE þ Þ þ Oð 3 PÞ reaction on the 1 3 A 0 state potential energy surface is investigated using the quantum mechanical real wave packet method. The state-to-state and state-to-all reaction probabilities for total angular momentum J ¼ 0 have been calculated. The probabilities for J40 have been calculated by means of the simple J-shifting method. The initial state selected integral cross-sections and rate coefficients have been calculated. The state-to-state, state-to-all reaction probabilities and the reaction cross-section do not manifest any significant oscillations and the initial state selected reaction rate constants are sensitive to the temperature.

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