Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A‑Band

Full-dimensional state-to-state quantum dynamics of the photodissociation of NH₃(ùA₂^″) is investigated on newly developed coupled diabatic potential energy surfaces. For the first time, the rovibrational distributions of the nonadiabatically produced NH₂(X̃²B₁) product have been determined quantum mechanically. In agreement with experimental observations, NH₂(X̃²B₁) produced from the 0⁰ and 2¹ states of NH₃(ùA₂^″) was found to be dominated by its ground vibrational state with an N = K_a propensity, shedding light on the quantum-state-resolved nonadiabatic dynamics facilitated by conical intersections and setting the stage for the elucidation of vibrationally mediated photodissociation.