Structure and dynamics of intermediate benzene–argon clusters: (C6H6)Arn, n=13–40

Easter, David C.; Bailey, Lino; Mellot, James; Tirres, Michael; Weiss, Todd

doi:10.1063/1.476023

Cited by 15 publications

(12 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Considering that bound clusters are mainly dominated by pairwise additive two-body forces, the approximation most often used in the construction of potential energy functions (to be used later in dynamic simulations) is to describe the noncovalent interactions as a pairwise summation of atom–atom model potentials. However, the need for including contributions other than the pure atom–atom ones has been repeatedly discussed in the literature. − …”

Section: Introductionmentioning

confidence: 99%

Alkali-Ion Microsolvation with Benzene Molecules

et al. 2012

View full text Add to dashboard Cite

The target of this investigation is to characterize by a recently developed methodology, the main features of the first solvation shells of alkaline ions in nonpolar environments due to aromatic rings, which is of crucial relevance to understand the selectivity of several biochemical phenomena. We employ an evolutionary algorithm to obtain putative global minima of clusters formed with alkali-ions (M(+)) solvated with n benzene (Bz) molecules, i.e., M(+)-(Bz)(n). The global intermolecular interaction has been decomposed in Bz-Bz and in M(+)-Bz contributions, using a potential model based on different decompositions of the molecular polarizability of benzene. Specifically, we have studied the microsolvation of Na(+), K(+), and Cs(+) with benzene molecules. Microsolvation clusters up to n = 21 benzene molecules are involved in this work and the achieved global minimum structures are reported and discussed in detail. We observe that the number of benzene molecules allocated in the first solvation shell increases with the size of the cation, showing three molecules for Na(+) and four for both K(+) and Cs(+). The structure of this solvation shell keeps approximately unchanged as more benzene molecules are added to the cluster, which is independent of the ion. Particularly stable structures, so-called "magic numbers", arise for various nuclearities of the three alkali-ions. Strong "magic numbers" appear at n = 2, 3, and 4 for Na(+), K(+), and Cs(+), respectively. In addition, another set of weaker "magic numbers" (three per alkali-ion) are reported for larger nuclearities.

show abstract

Section: Introductionmentioning

confidence: 99%

Alkali-Ion Microsolvation with Benzene Molecules

et al. 2012

View full text Add to dashboard Cite

show abstract

“…For this reason, research activity on molecular aggregates involving aromatic molecules has significantly increased in recent times. − For the same reason, we are spending significant efforts to investigate the alkaline-ions−benzene−rare-gas systems. Examples of experimental work aimed at estimating the stabilization energy of weakly bound complexes are given in refs and .…”

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Investigation of Rare-Gas Solvated Cation−Benzene Clusters Using a New Model Potential

et al. 2005

View full text Add to dashboard Cite

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.

show abstract

“…The (benzene͒Ar n system has been a common focus for both experimentalists and theoreticians, particularly because of the system's promise for correlating theory with experiment. Hahn and Whetten introduced the first potential evidence for such a transition based on (C 6 D 6 ͒Ar n ultraviolet spectra; 11 Adams and Stratt have undertaken extensive theoretical studies on the ''phase'' question in benzene-argon clusters; 12,13 further results of spectroscopic studies have been published by Felker et al, 14 Knochenmuss et al, 15 and Easter et al 16 Other systems have also been examined: Easter et al have experimentally investigated fluxional-rigid transitions in (C 6 H 6 ͒͑C 6 D 6 ) 12 , 17,18 while Bartell et al have studied the (benzene) 13 system by Monte Carlo simulation. 19,20 In addition, (benzene) 4 has been the focus of theoretical work by Stace et al 21 Spectroscopic experiments have proved the possibility of generating benzene clusters with a significant fraction in stable, rigid isomeric forms.…”

Section: Introductionmentioning

confidence: 99%

Evaporation and isomerization dynamics leading to the free-jet formation of isotopically labeled (benzene)13: A spectroscopic observation

Easter¹,

Mellott²,

Weiss³

1998

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

Isotopically labeled (benzene) 13 clusters, (C 6 H 6 ͒͑C 6 D 6 ) 12 , were generated by supersonic expansion and studied as a function of nozzle-to-laser distance by resonance-enhanced two-photon ionization ͑R2PI͒ spectroscopy through the C 6 H 6 B 2u ←A 1g 6 0 1 transition. Because of the spectrum's simplicity, it serves as a sensitive monitor of the environment and dynamics of the C 6 H 6 chromophore. We report experimental evidence for both evaporation and isomerization dynamics. Initially, the observed (C 6 H 6 ͒͑C 6 D 6 ) 12 cluster population undergoes a transition from fluxional to rigid, resulting from the evaporation of a single C 6 D 6 molecule from (C 6 H 6 ͒͑C 6 D 6 ) 13 . ''Solidification'' is followed by isomerization, in which the C 6 H 6 moiety migrates from the surface of ordered, rigid clusters to their interior. The ''freezing'' temperature of (C 6 H 6 ͒͑C 6 D 6 ) 12 is inferred to be near 137 K, in good agreement with theoretical simulations ͓Bartell and Dulles, J. Phys. Chem. 99, 17107 ͑1995͔͒.

show abstract

Structure and dynamics of intermediate benzene–argon clusters: (C6H6)Arn, n=13–40

Cited by 15 publications

References 26 publications

Alkali-Ion Microsolvation with Benzene Molecules

Alkali-Ion Microsolvation with Benzene Molecules

A Molecular Dynamics Investigation of Rare-Gas Solvated Cation−Benzene Clusters Using a New Model Potential

Evaporation and isomerization dynamics leading to the free-jet formation of isotopically labeled (benzene)13: A spectroscopic observation

Contact Info

Product

Resources

About