A molecular dynamics investigation of rare-gas solvated cation-benzene clusters using a new model potential.
The main static and dynamic properties of some ionic heteroclusters, involving K+, C6H6, and Ar, have been investigated. A new representation of the intermolecular potential energy, which takes into account both electrostatic and non-electrostatic contributions to the overall noncovalent interaction, was used. Dynamical calculations were performed for a microcanonical ensemble. Particular attention was paid to the opening of the isomerization and dissociation processes for K+-C6H6-Ar(n) and to the formation of some of its fragments at increasing temperatures of the cluster considered.
Albertí
M
M
Departament de Química Física i Centre de Recerca en Química Teorica, Parc Científic, Universitat de Barcelona, Martí i Franquès, 1, 08028 Barcelona, Spain.
Castro
A
A
Laganà
A
A
Moix
M
M
Pirani
F
F
Cappelletti
D
D
Liuti
G
G
D001554:Benzene / Q000737:chemistry*; D002412:Cations / Q000737:chemistry*; D008954:Models, Biological; D005741:Noble Gases / Q000737:chemistry*; D011188:Potassium / Q000737:chemistry; D012996:Solutions; D055672:Static Electricity
D002412:Cations; D005741:Noble Gases; D012996:Solutions; D001554:Benzene; D011188:Potassium