Coriolis coupling effects on the initial-state-resolved dynamics of the N(2D)+H2→NH+H reaction

Defazio, Paolo; Petrongolo, Carlo
November 2007
Journal of Chemical Physics;11/28/2007, Vol. 127 Issue 20, p204311
Academic Journal
We present Coriolis coupling effects on the initial-state-resolved dynamics of the insertion reaction N(2D)+H2(X 1Σg+)→NH(X 3Σ- and ã 1Δ)+H(2S), without and with nonadiabatic Renner-Teller (RT) interactions between the NH2 X 2B1 and à 2A1 electronic states. We report coupled-channel (CC) Hamiltonian matrix elements, which take into account both Coriolis and RT couplings, use the real wave-packet and flux methods for calculating initial-state-resolved reaction probabilities, and contrast CC with centrifugal-sudden (CS) results. Without RT interactions, Coriolis effects are rather small up to J=40, and the CS approximation can be safely employed for calculating initial-state-resolved, integral cross sections. On the other hand, RT effects are associated with rather large Coriolis couplings, mainly near the linearity of NH2, and the accuracy of the CS approximation thus breaks down at high collision energies, when the reaction starts on the excited à 2A1 surface. We also present the CC-RT distribution of the X 3Σ- and ã 1Δ electronic states of the NH products.


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