Use of the discrete variable representation in the quantum dynamics by a wave packet propagation: Predissociation of NaI(1Σ+) →NaI(0+)→Na(2S)+I(2P)

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Abstract
Using the Gauss–Chebyshev discrete variable representation (DVR), the dissociative quantum dynamics for a wave packet evolving under the influence of the Hamiltonian for two interacting diabatic states of a diatomic molecule is calculated. The split time evolution operator method is used to obtain the solutions to the time‐dependent Schrödinger equation. A specific example of the numerical calculation is shown for the predissociation process of NaI→Na(2S)+I(2P) from its first excited electronic state (0+). The numerical results are compared with the experimental observations from the femtosecond laser photofragmentation, recently reported by Zewail and co‐workers.