Controlled dynamics and preferential trapping on energy landscapes

Hoffmann, Karl Heinz; Fischer, Andreas; Schön, J. Christian

doi:10.1016/b978-0-12-824406-7.00017-8

Cited by 1 publication

(1 citation statement)

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“…In conclusion, we note that the threshold algorithm combined with DFTB calculations proved its ability to analyze the isomerization pathways of the naphthalene molecule. The data provided in this work could serve to establish a master equation for modeling the long-time evolution of the system [34,[54][55][56]. Such modeling at a constant total energy would allow one, for instance, to address photo-induced isomerizations of isolated interstellar complex PAHs.…”

Section: Discussionmentioning

confidence: 98%

Low-Energy Transformation Pathways between Naphthalene Isomers

Salomon,

Tarrat,

Schön

et al. 2023

Molecules

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The transformation pathways between low-energy naphthalene isomers are studied by investigating the topology of the energy landscape of this astrophysically relevant molecule. The threshold algorithm is used to identify the minima basins of the isomers on the potential energy surface of the system and to evaluate the probability flows between them. The transition pathways between the different basins and the associated probabilities were investigated for several lid energies up to 11 eV, this value being close to the highest photon energy in the interstellar medium (13.6 eV). More than a hundred isomers were identified and a set of 23 minima was selected among them, on the basis of their energy and probability of occurrence. The return probabilities of these 23 minima and the transition probabilities between them were computed for several lid energies up to 11 eV. The first connection appeared at 3.5 eV while all minima were found to be connected at 9.5 eV. The local density of state was also sampled inside their respective basins. This work gives insight into both energy and entropic barriers separating the different basins, which also provides information about the transition regions of the energy landscape.

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Section: Discussionmentioning

confidence: 98%