TY - JOUR

T1 - H + + NO(v i = 0) → H + + NO(v f = 0-2) at E Lab = 30 eV with canonical and Morse coherent states

AU - Stopera, Christopher

AU - Maiti, Buddhadev

AU - Morales, Jorge A.

N1 - Funding Information:
This research is supported by the National Science Foundation Grants CHE-0645374 (CAREER) and CHE-0840493 (Instrumentation) and the Robert A. Welch Foundation Grant D-1539 .

PY - 2012/11/1

Y1 - 2012/11/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84867889929&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2012.09.016

DO - 10.1016/j.cplett.2012.09.016

M3 - Article

AN - SCOPUS:84867889929

VL - 551

SP - 42

EP - 49

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -