title: Dynamics of H+ + N2 at E(Lab) = 30 eV.
abstract: The H(+) + N(2) system at E(Lab) = 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 N(2) 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 SLEND∕6-31G∗∗ level agree well with available experimental data. SLEND∕6-31G∗∗ results are comparable to those calculated with the vibrational close-coupling rotational infinite-order sudden approximation and the quasi-classical trajectory method.
authors.affiliation: Department of Chemistry and Biochemistry, Texas Tech University, PO Box 41061, Lubbock, Texas 79409-1061, USA.
authors.forename: Christopher
authors.initials: C
authors.lastname: Stopera
authors.forename: Buddhadev
authors.initials: B
authors.lastname: Maiti
authors.forename: Thomas V
authors.initials: TV
authors.lastname: Grimes
authors.forename: Patrick M
authors.initials: PM
authors.lastname: McLaurin
authors.forename: Jorge A
authors.initials: JA
authors.lastname: Morales