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 - Funding Information:
All the present simulations were conducted at the Texas Tech University High Performance Computer Center (TTU HPCC). This material is based upon work partially supported by the National Science Foundation under Grant No. CHE-0645374 (CAREER), and by the Robert A. Welch Foundation under Grant No. D-1539. Also, acknowledgement is made to the donors of The American Chemical Society Petroleum Research Fund for partial support of this research.
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 -