Dynamics of H+ N2 at ELab 30 eV

Christopher Stopera, Buddhadev Maiti, Thomas V. Grimes, Patrick M. McLaurin, Jorge A. Morales

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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.

Original languageEnglish
Article number224308
JournalJournal of Chemical Physics
Issue number22
StatePublished - Jun 14 2011


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