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Adsorption of molecular hydrogen on coronene with a new potential energy surface

Abstract

Benchmark interaction energies between coronene, C24H12, and molecular hydrogen, H2, have been computed by means of high level electronic structure calculations. Binding energies, equilibrium distances and strengths of the long range attraction, evaluated for the basic configurations of the H2-C24H12 complex, indicate that the system is little affected by the relative orientations of the diatom, suggesting that its behavior can be approximated to that of a pseudoatom. The obtained energy profiles have confirmed the noncovalent nature of the bonding and served to tune-up the parameters of a new force field based on the atom-bond approach which correctly describes the main features of the H2-coronene interaction. The structure and binding energies of (para-H2)N--coronene clusters have been investigated within an additive model for the above mentioned interactions and exploiting basin-hopping and path integral Monte Carlo calculations for N = 1-16 at T = 2 K. Differences with respect to the prototypical (Rare Gas)N-coronene aggregates have been discussed.

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Publication details

The article was received on 07 Jun 2017, accepted on 03 Sep 2017 and first published on 05 Sep 2017


Article type: Paper
DOI: 10.1039/C7CP03819D
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Adsorption of molecular hydrogen on coronene with a new potential energy surface

    M. Bartolomei, R. Pérez de Tudela, K. Artega, T. González-Lezana, M. I. Hernandez, J. Campos-Martínez, P. Villarreal, J. Hernández-Rojas, J. Bretón and F. Pirani, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP03819D

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