H + + NO(v i = 0) → H + + NO(v f = 0-2) at E Lab = 30 eV with canonical and Morse coherent states

Christopher Stopera, Buddhadev Maiti, Jorge A. Morales

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H + + NO(v i = 0) = H + + NO(v f = 0-2) at E Lab = 30 eV is investigated with the simplest-level electron nuclear dynamics (SLEND) method. In a direct, time-dependent, variational, and non-adiabatic framework, SLEND adopts nuclear classical mechanics and an electronic single-determinantal wavefunction. A coherent-states (CS) procedure recovers quantum vibrational properties from classical mechanics. Besides canonical CS, SU(1,1), SU(2), and Gazeau-Klauder Morse CS are innovatively introduced to treat anharmonicity. SLEND vibrational differential cross, rainbow scattering angles, and H + energy loss spectra compare well with experimental data and with vibrational close-coupling rotational infinite-order sudden approximation results obtained at a higher computational cost.

Original languageEnglish
Pages (from-to)42-49
Number of pages8
JournalChemical Physics Letters
StatePublished - Nov 1 2012


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