TY - JOUR
T1 - Dynamics of H+ N2 at ELab 30 eV
AU - Stopera, Christopher
AU - Maiti, Buddhadev
AU - Grimes, Thomas V.
AU - McLaurin, Patrick M.
AU - Morales, Jorge A.
N1 - Copyright:
Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2011/6/14
Y1 - 2011/6/14
N2 - The H+ N2 system at ELab 30 eV, relevant in astrophysics, is investigated with the simplest-level electron nuclear dynamics (SLEND) method. SLEND is a time-dependent, direct, variational, non-adiabatic method that employs a classical-mechanics description for the nuclei and a single-determinantal wavefunction for the electrons. A canonical coherent-states procedure, intrinsic to SLEND, is used to reconstruct quantum vibrational properties from the SLEND classical mechanics. Present simulations employ three basis sets: STO-3G, 6-31G, and 6-31G**, to determine their effect on the results, which include reaction visualizations, product predictions, and scattering properties. Present simulations predict non-charge-transfer scattering and N2 collision-induced dissociation as the main reactions. Average vibrational energy transfer, H+ energy-loss spectra, rainbow angle, and elastic vibrational differential cross sections at the SLEND6-31G** level agree well with available experimental data. SLEND6-31G** results are comparable to those calculated with the vibrational close-coupling rotational infinite-order sudden approximation and the quasi-classical trajectory method.
AB - The H+ N2 system at ELab 30 eV, relevant in astrophysics, is investigated with the simplest-level electron nuclear dynamics (SLEND) method. SLEND is a time-dependent, direct, variational, non-adiabatic method that employs a classical-mechanics description for the nuclei and a single-determinantal wavefunction for the electrons. A canonical coherent-states procedure, intrinsic to SLEND, is used to reconstruct quantum vibrational properties from the SLEND classical mechanics. Present simulations employ three basis sets: STO-3G, 6-31G, and 6-31G**, to determine their effect on the results, which include reaction visualizations, product predictions, and scattering properties. Present simulations predict non-charge-transfer scattering and N2 collision-induced dissociation as the main reactions. Average vibrational energy transfer, H+ energy-loss spectra, rainbow angle, and elastic vibrational differential cross sections at the SLEND6-31G** level agree well with available experimental data. SLEND6-31G** results are comparable to those calculated with the vibrational close-coupling rotational infinite-order sudden approximation and the quasi-classical trajectory method.
UR - http://www.scopus.com/inward/record.url?scp=79959459197&partnerID=8YFLogxK
U2 - 10.1063/1.3598511
DO - 10.1063/1.3598511
M3 - Article
C2 - 21682515
AN - SCOPUS:79959459197
VL - 134
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
SN - 0021-9606
IS - 22
M1 - 224308
ER -