Pulling, packing and stacking: structural proclivities of sulfur hexafluoride-(rare gas)n van der Waals clusters

Chartrand, Darryl J.; Shelley, John C.; Roy, Robert J. Le

doi:10.1021/j100174a054

Cited by 35 publications

(38 citation statements)

References 1 publication

Supporting

Mentioning

Contrasting

Order By: Relevance

“…37 It is highly likely, therefore, that the stable ions identified above constitute a mixture of surface-bound and solvated SF 6 molecules. By comparison, unstable combinations identified by Chartrand et al 37 include solvated SF 6 •Ar 7 and SF 6 •Ar 9 species and stacked or surface-bound SF 6 molecules attached to argon clusters in the range Ar 13 -Ar 16 .…”

Section: A Unimolecular (Metastable) Decaymentioning

confidence: 99%

“…The same criteria would suggest that SF 6 •Ar 18 ϩ is also stable, and probably SF 6 •Ar 15 ϩ as well. Using molecular dynamics simulated annealing methods in conjunction with anisotropic pair potentials, Chartrand et al 37 have determined the relative stabilities of a series of neutral SF 6 •Ar n clusters structures. When the molecule is solvated, SF 6 •Ar 20 represents the most stable combination, 37 but for stacked structures, where the molecule occupies a surface site, SF 6 •Ar 12 and SF 6 •Ar 18 are the most stable species.…”

Section: A Unimolecular (Metastable) Decaymentioning

confidence: 99%

“…Using molecular dynamics simulated annealing methods in conjunction with anisotropic pair potentials, Chartrand et al 37 have determined the relative stabilities of a series of neutral SF 6 •Ar n clusters structures. When the molecule is solvated, SF 6 •Ar 20 represents the most stable combination, 37 but for stacked structures, where the molecule occupies a surface site, SF 6 •Ar 12 and SF 6 •Ar 18 are the most stable species. 37 It is highly likely, therefore, that the stable ions identified above constitute a mixture of surface-bound and solvated SF 6 molecules.…”

Section: A Unimolecular (Metastable) Decaymentioning

confidence: 99%

“…When the molecule is solvated, SF 6 •Ar 20 represents the most stable combination, 37 but for stacked structures, where the molecule occupies a surface site, SF 6 •Ar 12 and SF 6 •Ar 18 are the most stable species. 37 It is highly likely, therefore, that the stable ions identified above constitute a mixture of surface-bound and solvated SF 6 molecules. By comparison, unstable combinations identified by Chartrand et al 37 include solvated SF 6 •Ar 7 and SF 6 •Ar 9 species and stacked or surface-bound SF 6 molecules attached to argon clusters in the range Ar 13 -Ar 16 .…”

Section: A Unimolecular (Metastable) Decaymentioning

confidence: 99%

See 3 more Smart Citations

Infrared photofragmentation spectra of size-selected SF6⋅Ar+n cluster ions

Winkel

Woodward

Jones

et al. 1995

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

Section: A Unimolecular (Metastable) Decaymentioning

confidence: 99%

Section: A Unimolecular (Metastable) Decaymentioning

confidence: 99%

Section: A Unimolecular (Metastable) Decaymentioning

confidence: 99%

Section: A Unimolecular (Metastable) Decaymentioning

confidence: 99%

See 2 more Smart Citations

Infrared photofragmentation spectra of size-selected SF6⋅Ar+n cluster ions

Winkel

Woodward

Jones

et al. 1995

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…1 Thirteen-atom homogeneous 2-10 and heterogeneous [11][12][13][14][15][16][17][18][19][20] clusters have been the subject of many studies. The homogeneous rare gas clusters exhibit "magic number" Heat capacities have been useful for elucidating the nature of cluster solid-liquid "phase"…”

Section: Introductionmentioning

confidence: 99%

A computational study of 13-atom Ne-Ar cluster heat capacities

Frantz

1997

The Journal of Chemical Physics

View full text Add to dashboard Cite

Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ne 13−n Ar n clusters (0 ≤ n ≤ 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials.The J-walking (or jump-walking) method was used to overcome systematic errors due to quasiergodicity. Substantial discrepancies between the J-walking results and those obtained using standard Metropolis methods were found.Results obtained using the atom-exchange method, another Monte Carlo variant for multi-component systems, also did not compare well with the J-walker results. Quench studies were done to investigate the clusters' potential energy surfaces. Only those Ne-Ar clusters consisting predominately of either one or the other component had lowest energy isomers having the icosahedral-like symmetry typical of homogeneous 13-atom rare gas clusters; non-icosahedral structures dominated the lowest-energy isomers for the other clusters. This resulted in heat capacity curves that were very much different than that of their homogeneous counterpart. Evidence for coexistence behavior different than that seen in homogenous clusters is also presented.

show abstract

Comparison of line search minimization algorithms for exploring topography of multidimensional potential energy surfaces: Mg+Arn case

et al. 1997

View full text Add to dashboard Cite

The most robust numerical algorithms for unconstrained optimization that involve a line search are tested in the problem of locating stable structures and transition states of atomic microclusters. Specifically, the popular quenching technique is compared with conjugate gradient and variable metric algorithms in the Mg+Arn clusters. It is found that the variable metric method BFGS combined with an approximate line minimization routine is the most efficient, and it shows global convergence properties. This technique is applied to find a few hundred stationary points of Mg+Ar12 and to locate isomerization paths between the two most stable icosahedral structures found for Mg+Ar12. The latter correspond to a solvated and a nonsolvated ion, respectively. © 1997 John Wiley & Sons, Inc. J Comput Chem 18:1011–1022, 1997

show abstract

Pulling, packing and stacking: structural proclivities of sulfur hexafluoride-(rare gas)n van der Waals clusters

Cited by 35 publications

References 1 publication

Infrared photofragmentation spectra of size-selected SF6⋅Ar+n cluster ions

Infrared photofragmentation spectra of size-selected SF6⋅Ar+n cluster ions

A computational study of 13-atom Ne-Ar cluster heat capacities

Comparison of line search minimization algorithms for exploring topography of multidimensional potential energy surfaces: Mg+Arn case

Contact Info

Product

Resources

About