Knockout driven reactions in complex molecules and their clusters

M Gatchell, H Zettergren - … of Physics B: Atomic, Molecular and …, 2016 - iopscience.iop.org
Energetic ions lose some of their kinetic energy when interacting with electrons or nuclei in
matter. Here, we discuss combined experimental and theoretical studies on such impulse …

Survival of polycyclic aromatic hydrocarbon knockout fragments in the interstellar medium

M Gatchell, J Ameixa, MC Ji, MH Stockett… - Nature …, 2021 - nature.com
Laboratory studies play a crucial role in understanding the chemical nature of the interstellar
medium (ISM), but the disconnect between experimental timescales and the timescales of …

Dissociation of polycyclic aromatic hydrocarbons: molecular dynamics studies

A Simon, M Rapacioli, G Rouaut… - … of the Royal …, 2017 - royalsocietypublishing.org
We present dynamical studies of the dissociation of polycyclic aromatic hydrocarbon (PAH)
radical cations in their ground electronic states with significant internal energy. Molecular …

Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons

M Rapacioli, MY Buey, F Spiegelman - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
We present a review of the capabilities of the density functional based Tight Binding (DFTB)
scheme to address the electronic relaxation and dynamical evolution of molecules and …

Why Do Large Ionized Polycyclic Aromatic Hydrocarbons Not Lose C2H2?

BJ West, L Lesniak, PM Mayer - The Journal of Physical Chemistry …, 2019 - ACS Publications
The reaction mechanisms for the loss of C2H2 from the ions of anthracene, phenanthrene,
tetracene, and pyrene were calculated at the B3-LYP/6-311++ G (2d, p) level of theory and …

Formation of H2 from internally heated polycyclic aromatic hydrocarbons: Excitation energy dependence

T Chen, M Gatchell, MH Stockett, R Delaunay… - The Journal of …, 2015 - pubs.aip.org
We have investigated the effectiveness of molecular hydrogen (H 2) formation from
Polycyclic Aromatic Hydrocarbons (PAHs) which are internally heated by collisions with keV …

Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3, 4-dihydro-2H-pyran

TJ Wasowicz, MK Jurkowski, AL Harris… - The Journal of chemical …, 2024 - pubs.aip.org
The interactions of electrons with molecular systems under various conditions are essential
to interdisciplinary research fields extending over the fundamental and applied sciences. In …

Photo-stability of super-hydrogenated pahs determined by action spectroscopy experiments

M Wolf, HV Kiefer, J Langeland… - The Astrophysical …, 2016 - iopscience.iop.org
We have investigated the photo-stability of pristine and super-hydrogenated pyrene cations
(${{\rm {C}}} _ {16}{{\rm {H}}} _ {10+ m}^{+}, m= 0, 6,{\rm {}}\,{\rm {or}}\,{\rm {}} 16$) by means …

Absolute fragmentation cross sections in atom-molecule collisions: Scaling laws for non-statistical fragmentation of polycyclic aromatic hydrocarbon molecules

T Chen, M Gatchell, MH Stockett… - The Journal of …, 2014 - pubs.aip.org
We present scaling laws for absolute cross sections for non-statistical fragmentation in
collisions between Polycyclic Aromatic Hydrocarbons (PAH/PAH+) and hydrogen or helium …

Dissociation of polycyclic aromatic hydrocarbons at high energy: MD/DFTB simulations versus collision experiments: Fragmentation paths, energy distribution and …

A Simon, JP Champeaux, M Rapacioli… - Theoretical Chemistry …, 2018 - Springer
The whole process following collisions of polycyclic aromatic hydrocarbons (PAHs) with high
energetic protons is modeled and compared to the experimental mass spectrum, allowing to …