Nonadiabatic quantum dynamics calculations for the N + NH → N2 + H reaction
作者： Huan Yang , M. Hankel , Antonio Varandas , Keli Han
DOI: 10.1039/C003930F
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摘要: Nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces (PESs) (1(2)A' and 2(2)A') also adiabatic lowest PES are reported for title reaction. Reaction probabilities total angular momenta, J, varying from 0 to 160, calculated obtain integral cross section (ICS) collision energies ranging 0.05 1.0 eV. Calculations using both close coupling Centrifugal Sudden (CS) approximation carried out evaluate role of Coriolis effects this The results nonadiabatic show that in reaction initial state NH (v = 0, j 0) could be neglected, at least range considered study.
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