Dynamics of H{sup +}+ N{sub 2} at E{sub Lab}= 30 eV

Journal Article · Tue Jun 14 00:00:00 EDT 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3598511· OSTI ID:21560303

Stopera, Christopher; Maiti, Buddhadev; Grimes, Thomas V; McLaurin, Patrick M; Morales, Jorge A ^[1]

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1. Department of Chemistry and Biochemistry, Texas Tech University, PO Box 41061, Lubbock, Texas 79409-1061 (United States)

The H{sup +}+ N{sub 2} system at E{sub 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{sub 2} collision-induced dissociation as the main reactions. Average vibrational energy transfer, H{sup +} 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.

• OSTI ID: 21560303
• Journal Information: Journal of Chemical Physics, Vol. 134, Issue 22; Other Information: DOI: 10.1063/1.3598511; (c) 2011 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ANNIHILATION OPERATORS
ASTROPHYSICS
CLASSICAL MECHANICS
DIFFERENTIAL CROSS SECTIONS
DISSOCIATION
EIGENSTATES
ELECTRONS
ENERGY TRANSFER
ENERGY-LOSS SPECTROSCOPY
HYDROGEN IONS 1 MINUS
HYDROGEN IONS 1 PLUS
ION-MOLECULE COLLISIONS
NITROGEN
REACTION KINETICS
SCATTERING
SIMULATION
SUDDEN APPROXIMATION
TIME DEPENDENCE
VIBRATIONAL STATES
WAVE FUNCTIONS
ANIONS
APPROXIMATIONS
CALCULATION METHODS
CATIONS
CHARGED PARTICLES
COLLISIONS
CROSS SECTIONS
ELECTRON SPECTROSCOPY
ELEMENTARY PARTICLES
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FERMIONS
FUNCTIONS
HYDROGEN IONS
ION COLLISIONS
IONS
KINETICS
LEPTONS
MATHEMATICAL OPERATORS
MECHANICS
MOLECULE COLLISIONS
NONMETALS
PHYSICS
QUANTUM OPERATORS
SPECTROSCOPY