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Non-Adiabatic Molecular Dynamics Simulations of Non-Charge-Transfer and Charge-Transfer Scattering in H++2CO at ELab= 30 eV
Jorge A. Morales
Author NameAffiliationE-mail
Jorge A. Morales bDepartment of Chemistry and Biochemistry Texas Tech University PO Box 41061, Lubbock, TX 79409-1061, USA jorge.morales@ttu.edu 
Abstract:
The H+ + CO2 reaction at high energies is relevant in atmospheric chemistry, astrophysics and proton cancer therapy research. Therefore, we present herein a complete investigation of H+ + CO2 at ELab =30 eV with the simplest-level electron nuclear dynamics (SLEND) method. SLEND describes nuclei via classical mechanics and electrons with a single-determinantal Thouless wavefunction. The 3,402 SLEND conducted simulations from 42 independent CO2 target orientations provide a full description of all the reactive processes and their mechanisms in this system: non-charge-transfer scattering (NCTS), charge-transfer scattering (CTS), and single C=O bond dissociation; all this valuable information about reactivity is not accessible experimentally. Numerous details of the projectile scattering patterns are provided, including the appearance and coalescence of primary and secondary rainbow angles as a function of the target orientation. SLEND NCTS and CTS differential cross sections (DCSs) are evaluated in conjunction with advanced semi-classical techniques. SLEND NCTS DCS agrees well with its experimental counterpart at all the measured scattering angles, whereas SLEND CTS DCS agrees well at high scattering angles but less satisfactorily at lower ones. Remarkably, both NCTS and CTS Y. Yan and J. A. Morales --- Page: 2 SLEND DCSs predict the primary rainbow angle signatures in agreement with the experiment.
Key words:  Quantum non-adiabatic dynamics. Proton-molecule reactions. Charge-transfer reactions. Primary and secondary rainbow angle effects. Collision-induced bond breaking. Proton cancer therapy.
FundProject:
Non-Adiabatic Molecular Dynamics Simulations of Non-Charge-Transfer and Charge-Transfer Scattering in H++2CO at ELab= 30 eV
Jorge A. Morales
摘要:
The H+ + CO2 reaction at high energies is relevant in atmospheric chemistry, astrophysics and proton cancer therapy research. Therefore, we present herein a complete investigation of H+ + CO2 at ELab =30 eV with the simplest-level electron nuclear dynamics (SLEND) method. SLEND describes nuclei via classical mechanics and electrons with a single-determinantal Thouless wavefunction. The 3,402 SLEND conducted simulations from 42 independent CO2 target orientations provide a full description of all the reactive processes and their mechanisms in this system: non-charge-transfer scattering (NCTS), charge-transfer scattering (CTS), and single C=O bond dissociation; all this valuable information about reactivity is not accessible experimentally. Numerous details of the projectile scattering patterns are provided, including the appearance and coalescence of primary and secondary rainbow angles as a function of the target orientation. SLEND NCTS and CTS differential cross sections (DCSs) are evaluated in conjunction with advanced semi-classical techniques. SLEND NCTS DCS agrees well with its experimental counterpart at all the measured scattering angles, whereas SLEND CTS DCS agrees well at high scattering angles but less satisfactorily at lower ones. Remarkably, both NCTS and CTS Y. Yan and J. A. Morales --- Page: 2 SLEND DCSs predict the primary rainbow angle signatures in agreement with the experiment.
关键词:  Quantum non-adiabatic dynamics. Proton-molecule reactions. Charge-transfer reactions. Primary and secondary rainbow angle effects. Collision-induced bond breaking. Proton cancer therapy.
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