Adsorption of molecular hydrogen on coronene with a new potential energy surface. Issue 38 (22nd September 2017)

• Record Type: Journal Article
• Authors: Bartolomei, Massimiliano; Pérez de Tudela, Ricardo; Arteaga, Kilian; González-Lezana, Tomás; Hernández, Marta I.; Campos-Martínez, José; Villarreal, Pablo; Hernández-Rojas, Javier; Bretón, José; Pirani, Fernando
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 38(2017)
• Page Start: 26358
• Page End: 26368
• Publication Date: 2017-09-22
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp03819d
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Adsorption of molecular hydrogen on coronene studied with a new potential energy surface. Path integral Monte Carlo and basin-hopping calculations have been performed to investigate energies and structures of the corresponding (H2 ) N -coronene clusters. Abstract : Benchmark interaction energies between coronene, C24 H12, 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 –C24 H12 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 H2 –coronene interaction. The structure and binding energies of ( para -H2 ) N –coronene clusters have been investigated with 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.