화학공학소재연구정보센터
Chemical Physics Letters, Vol.551, 42-49, 2012
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. (C) 2012 Elsevier B.V. All rights reserved.