Low-Energy Transformation Pathways between Naphthalene Isomers

被引:3
作者
Salomon, Gregoire [1 ,2 ,3 ,4 ,5 ]
Tarrat, Nathalie [2 ]
Schoen, J. Christian [3 ]
Rapacioli, Mathias [4 ,5 ]
机构
[1] ISAE SUPAERO, 10 Ave Edouard Belin BP 54032, F-31055 Toulouse 4, France
[2] Univ Toulouse, CEMES, CNRS, 29 Rue Jeanne Marvig, F-31055 Toulouse, France
[3] MPI Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany
[4] Univ Toulouse UPS, Lab Chim & Phys Quant LCPQ, IRSAMC, UMR5626, F-31062 Toulouse, France
[5] CNRS, F-31062 Toulouse, France
来源
MOLECULES | 2023年 / 28卷 / 15期
关键词
naphthalene; isomerization; threshold algorithm; density functional based tight binding DFTB; disconnectivity tree; polycyclic aromatic hydrocarbon PAH; probability flows; potential energy surface exploration; POLYCYCLIC AROMATIC-HYDROCARBONS; ISOMERIZATION; THRESHOLD; PAH; HYPERSURFACE; LANDSCAPE; SYSTEMS; AZULENE;
D O I
10.3390/molecules28155778
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
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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页数:18
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