2015
DOI: 10.1002/jcc.24201
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Low‐energy structures of benzene clusters with a novel accurate potential surface

Abstract: The benzene-benzene (Bz-Bz) interaction is present in several chemical systems and it is known to be crucial in understanding the specificity of important biological phenomena. In this work, we propose a novel Bz-Bz analytical potential energy surface which is fine-tuned on accurate ab initio calculations in order to improve its reliability. Once the Bz-Bz interaction is modeled, an analytical function for the energy of the Bzn clusters may be obtained by summing up over all pair potentials. We apply an evolut… Show more

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Cited by 29 publications
(53 citation statements)
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References 75 publications
(160 reference statements)
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“…The choice of the MP2C approach relies on its capability to provide accurate estimations for the interaction energies in weakly bound noncovalent systems, ranging from RG-coronene 37 or benzene-benzene 41 up to moleculeannulenes [42][43][44] , at an affordable computational cost. DFT-SAPT estimations of the interaction energies are in general more expensive in terms of computing time, but they have been also performed in order to provide alternative results of well known reliability 45,46 and unaffected by the basis set superposition error (BSSE).…”
Section: Methodsmentioning
confidence: 99%
“…The choice of the MP2C approach relies on its capability to provide accurate estimations for the interaction energies in weakly bound noncovalent systems, ranging from RG-coronene 37 or benzene-benzene 41 up to moleculeannulenes [42][43][44] , at an affordable computational cost. DFT-SAPT estimations of the interaction energies are in general more expensive in terms of computing time, but they have been also performed in order to provide alternative results of well known reliability 45,46 and unaffected by the basis set superposition error (BSSE).…”
Section: Methodsmentioning
confidence: 99%
“…Benchmark interaction energies between CP and pyrene have been computed at the “coupled” supermolecular second‐order Møller–Plesset perturbation theory (MP2C) level of theory. Our choice to use the MP2C approach relies on its capability to provide accurate estimations for weakly bound systems ranging from benzene–benzene to rare gas–graphene prototypes and molecule–graphene derivatives at an affordable computational cost. For a proper estimation of the involved noncovalent interactions, the use of large basis sets (including diffuse functions) is required.…”
Section: Methodsmentioning
confidence: 99%
“…In a recent work [31], we proposed a new accurate Bz-Bz interaction potential to obtain low-energy structures (including the global minimum) of benzene clusters up to n = 25 by employing the EA. In the case of small aggregates, we recalculated the low-lying minima at the MP2C/CBS level of theory [56]: the four low-energy minima of Bz 3 follow the same order as for the empirical potential, and the Bz 4 global minimum was also confirmed [31]. As in previous studies [32,57] with less accurate potentials [58,59], structures with special stability compared with their neighbour-sizes (so-called 'magic numbers') arise at n = 13, 19 and 23, which appears to be related to the number of Bz molecules surrounded by a maximum of 12 nearest-neighbours [31,57]; nonetheless, these potentials show different structures for several cluster sizes.…”
Section: Aggregates Of Solvent Moleculesmentioning
confidence: 99%