Electron nuclear dynamics of H++ CO2(000) → H++ CO2(: V 1v 2v 3) at e Lab= 20.5-30 eV with coherent-states quantum reconstruction procedure

Patrick M. McLaurin, Jorge A. Morales

Research output: Contribution to journalArticlepeer-review

Abstract

The simplest-level electron nuclear dynamics (SLEND) method with the coherent-states (CSs) quantum reconstruction procedure (CSQRP) is applied to the scattering system H+ + CO2 (000) → H+ + CO2 (v1v2v3) at ELab = 20.5-30 eV. Relevant for astrophysics, atmospheric chemistry and proton cancer therapy, this system undergoes collision-induced vibrational excitations in CO2. SLEND is a time-dependent, variational, direct, and non-adiabatic method that adopts a classical-mechanics description for nuclei and a single-determinantal wavefunction for electrons. The CSQRP employs the canonical CS to reconstruct quantum state-to-state vibrational properties from the SLEND classical nuclear dynamics. Overall, the calculated collision-induced vibrational properties agree well with experimental data. SLEND total differential cross sections (DCSs) agree remarkably well with their experimental counterparts and accurately display rainbow scattering angles structures. SLEND averaged target excitation energies for vibrational + rotational and rotational motions exhibit reasonable and good agreements with experimental data, respectively. These properties show that rotational excitation is low and that the asymmetric stretch normal mode of CO2 is much more excited than the others. SLEND/CSQRP state-to-state vibrational DCSs agree reasonably well with the sparse experimental data for final states v1v2v3 = 000-002, but less satisfactorily for 003. These DCSs also accurately display rainbow scattering angles structures. Finally, SLEND/CSQRP vibrational proton energy loss spectra agree remarkably well with their experimental counterparts for various final vibrational states of CO2, collisions energies and scattering angles. Present results demonstrate the accuracy of SLEND/CSQRP to predict state-to-state vibrational properties in scattering systems with multiple normal modes.

Original languageEnglish
Pages (from-to)19549-19559
Number of pages11
JournalPhysical Chemistry Chemical Physics
Volume22
Issue number35
DOIs
StatePublished - Sep 21 2020

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