期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3598511
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资金
- National Science Foundation [CHE-0645374]
- Robert A. Welch Foundation [D-1539]
- American Chemical Society
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. (C) 2011 American Institute of Physics. [doi:10.1063/1.3598511]
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