Dynamics of Rb+–benzene and Rb+–benzene–Ar  (n⩽ 3) clusters

Albertı́, M.; Aguilar, Antonio; Lucas, J. M.; Cappelletti, David; Laganá, Antonio; Pirani, Fernando

doi:10.1016/j.chemphys.2006.06.030

Cited by 24 publications

(29 citation statements)

References 25 publications

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“…As before, [26][27][28][29][30][31][32][33][34] to describe the intermolecular interaction in X À -Bz aggregates solvated by Ar atoms, it has been considered that Bz is a rigid body. Accordingly, the total potential energy, V (sum of electrostatic and non electrostatic contributions), is only described by means of intermolecular (and interatomic) interactions (V = V inter ), with the non electrostatic contribution expressed as a sum of atom-atom and ion-atom two-body and three-body effective potential functions of the atom/ion-bond type.…”

Section: Potential Energy Functionmentioning

confidence: 99%

“…[23][24][25] In the present study, the total intermolecular potential is described by decomposing the involved non covalent interaction in atom/ion-atom pair (two body), and atom/ion-bond (three body) components. 10,11,[26][27][28][29][30][31] The potential model was tested against accurate ab initio calculations for both M + -Bz 30 and halide-Bz (X À -Bz) systems. 32 Moreover, preliminary studies of the Cl À -Bz-Ar n and I À -Bz-Ar n aggregates using only few Ar atoms were performed, 33,34 to evaluate the suitability of the potential in MD simulations.…”

Section: Introductionmentioning

confidence: 99%

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A 3D-analysis of cluster formation and dynamics of the X−-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms

Albertı́

Huarte-Larrañaga

Aguilar

et al. 2011

Phys. Chem. Chem. Phys.

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The specific influence of X(-) ions (X = F,Cl, Br, I) in the solvation process of halide-benzene (X(-)-Bz) ionic heterodimers by Ar atoms is investigated by means of molecular dynamic (MD) simulations. The gradual evolution from cluster rearrangement to solvation dynamics is discussed by considering ensembles of n (n = 1-15 and n = 30) Ar atoms around the X(-)-Bz stable ionic dimers. The potential energy surfaces employed are based on an atom/ion-atom and atom/ion-bond decomposition, which has been developed previously by some of the authors. The outcome of the dynamics is analyzed by employing radial distribution functions (RDF) and tridimensional (3D) probability densities.

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Section: Potential Energy Functionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A 3D-analysis of cluster formation and dynamics of the X−-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms

Albertı́

Huarte-Larrañaga

Aguilar

et al. 2011

Phys. Chem. Chem. Phys.

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“…Thus, we have calculated a representative set of ab initio points for the Bz‐Bz interaction by employing the MP2C and CCSD(T) methods at the CBS limit. The obtained counterpoise corrected energies were used to optimize a potential model based on the approach developed by Pirani and collaborators, suitable to describe consistently both more and less stable configurations of the system. Once the analytical model was obtained for the benzene dimer, we have built up the PES for

{Bz}_{n}

by summing over all Bz‐Bz interactions.…”

Section: Introductionmentioning

confidence: 99%

Low‐energy structures of benzene clusters with a novel accurate potential surface

2015

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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 evolutionary algorithm (EA) to discover the lowest-energy structures of Bzn clusters (for n=2-25), and the results are compared with previous global optimization studies where different potential functions were employed. Besides the global minimum, the EA also gives the structures of other low-lying isomers ranked by the corresponding energy. Additional ab initio calculations are carried out for the low-lying isomers of Bz3 and Bz4 clusters, and the global minimum is confirmed as the most stable structure for both sizes. Finally, a detailed analysis of the low-energy isomers of the n = 13 and 19 magic-number clusters is performed. The two lowest-energy Bz13 isomers show S6 and C3 symmetry, respectively, which is compatible with the experimental results available in the literature. The Bz19 structures reported here are all non-symmetric, showing two central Bz molecules surrounded by 12 nearest-neighbor monomers in the case of the five lowest-energy structures.

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“…34 This approach has already shown in the recent past to be portable to other types of clusters. 26,27,[31][32][33][34][35][36][37][38][39][40][41][42][43] This extra adaptability of V ILJ allows the use of the same values of e (the potential well depth) and r 0 (the equilibrium distance) for different molecules, if the same interaction centers are considered. 44 This assigns to e and r 0 a structural meaning, while leaving to b the role of embodying in the pair interactions the contributions of more collective and ambient effects which will be used to drive an optimization procedure that will be further discussed later.…”

Section: The Van Der Waals Componentmentioning

confidence: 99%

A portable intermolecular potential for molecular dynamics studies of NMA–NMA and NMA–H2O aggregates

Albertı́

Faginas-Lago

Laganá

et al. 2011

Phys. Chem. Chem. Phys.

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A recently formulated intermolecular potential has been adapted to describe the interaction of the N-methylacetamide (NMA) dimer and of the NMA-H(2)O adduct. The pure electrostatic component of the intermolecular potential functional representation is as usual expressed in terms of a set of punctual charges distributed over the molecular frames, consistently with the permanent molecular dipole values. In contrast, the remainder of the intermolecular potential is expressed in terms of Improved Lennard Jones effective pair potential functions, referred to multiple interaction centers (or sites) placed on the N-methylacetamide molecule and to a single interaction center placed on the water molecule. The characteristic of this pair potential relies on a mix of transferable and non-transferable descriptions of the parameters. The first set of parameters has a structural connotation bearing a site-site interaction nature and exploiting the molecular polarizability decomposability. The second one, depending on the particles clustering and charge distribution and transfer, bears a delocalized and ambient bulk nature. This choice has been tested against ab initio calculations and molecular dynamics simulations. The results show that the model potential is appropriate for describing the energetic of the various stable configurations of NMA-NMA and NMA-H(2)O weakly interacting aggregates, including the formation of hydrogen bonds.

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Dynamics of Rb+–benzene and Rb+–benzene–Ar (n⩽ 3) clusters

Cited by 24 publications

References 25 publications

A 3D-analysis of cluster formation and dynamics of the X−-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms

A 3D-analysis of cluster formation and dynamics of the X−-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms

Low‐energy structures of benzene clusters with a novel accurate potential surface

A portable intermolecular potential for molecular dynamics studies of NMA–NMA and NMA–H2O aggregates

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