H+ + NO(vi = 0) → H+ + NO(vf = 0–2) at ELab = 30 eV with canonical and Morse coherent states

Abstract

H++NO(vi=0)=H++NO(vf=0–2) at ELab=30eV 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.