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Low-Energy Transformation Pathways between Naphthalene Isomers

Affiliation
ISAE-SUPAERO, 10 Avenue Édouard-Belin BP 54032, 31055 Toulouse CEDEX 4, France
Salomon, Grégoire;
ORCID
0000-0002-0909-0001
Affiliation
CEMES, Université de Toulouse, CNRS, 29 Rue Jeanne Marvig, 31055 Toulouse, France
Tarrat, Nathalie;
ORCID
0000-0002-3143-3664
Affiliation
MPI for Solid State Research, Heisenbergstr. 1, D-70569 Stuttgart, Germany
Schön, J. Christian;
ORCID
0000-0003-2394-6694
Affiliation
Laboratoire de Chimie et Physique Quantiques LCPQ/IRSAMC, UMR5626, Université de Toulouse (UPS) and CNRS, 31062 Toulouse, France
Rapacioli, Mathias

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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