Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 19, Issue 38, Pages 26358-26368Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp03819d
Keywords
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Funding
- Spanish grants [FIS2013-48275-C2-1-P, FIS2014-51993-P, FIS2013-41532-P, FIS2016-79596-P]
- Dipartimento di Chimica, Biologia e Biotecnogie di Perugia
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Benchmark interaction energies between coronene, C24H12, and molecular hydrogen, H-2, 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 H-2-C24H12 complex, indicate that the system is not too 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 serve to tune-up the parameters of a new force field based on the atom-bond approach which correctly describes the main features of the H-2-coronene interaction. The structure and binding energies of (para-H-2) N-coronene clusters have been investigated with an additive model for the above mentioned interactions and exploiting basinhopping 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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