H + + NO(v i = 0) → H + + NO(v f = 0-2) at E Lab = 30 eV with canonical and Morse coherent states
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. © 2012 Elsevier B.V. All rights reserved.
Chemical Physics Letters
Stopera, C., Maiti, B., & Morales, J. (2012). H + + NO(v i = 0) → H + + NO(v f = 0-2) at E Lab = 30 eV with canonical and Morse coherent states. Chemical Physics Letters. Retrieved from https://ir.una.edu/chem_facpub/7