Quantum mechanical and quasiclassical Born–Oppenheimer dynamics of the reaction N2X1Σg++O3P→N(4S)+NOX2Π on the N2O a∼3A″ and b∼3A′ surfaces
作者： Sinan Akpinar , Iole Armenise , Paolo Defazio , Fabrizio Esposito , Pablo Gamallo
DOI: 10.1016/J.CHEMPHYS.2011.05.005
关键词: Born–Oppenheimer approximation 、 Chemistry 、 Reaction rate constant 、 Observable 、 Reaction dynamics 、 Wave packet 、 Initial value problem 、 Feshbach resonance 、 Time evolution 、 Atomic physics
摘要: Abstract We present the quantum mechanical (QM) and quasiclassical trajectory (QCT) dynamics of title reaction on two uncoupled surfaces, using a wavepacket (WP) method considering some N 2 ( v , j ) vibrational rotational states. The is investigated by calculating initial-state-resolved probabilities, cross sections, rate constants, which are explained in terms energy profiles collision mechanisms. These properties reflect large endo-thermicity features surfaces. Indeed, at low values we obtain thresholds lower surface more reactive than higher one, whereas high decrease or disappear upper becomes reactive. QM QCT results satisfactory agreement, except differences temperature. coefficients agree also with published results. WP snapshots movies time evolution show clearly abstraction insertion mechanisms depending initial conditions. Insertion proceeds via complex observe Feshbach resonance for specific condition. On overall, dynamical observables consistent
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