DOI: 10.1063/1.474081. An effective transition state for a complex cluster isomerization process: Comparison between anharmonic and harmonic models for Mg+Ar12

An effective transition state for a complex cluster isomerization process: Comparison between anharmonic and harmonic models for Mg+Ar12

10.1063/1.474081

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The isomerization reaction between two discernible categories of structures of Mg+Ar12 with the magnesium cation inside the argon cluster (solvated), and on the surface of the argon cluster (non-solvated), discovered recently, is studied by computing the density of states with microcanonical and canonical molecular dynamics techniques. Thermodynamical properties and equilibrium constants are then evaluated after establishing the validity of a single effective transition state. A complex kinetic model based on the transition state theory and the harmonic approximation is also developed to calculate thermodynamical properties, and isomerization rate and equilibrium constants. This model includes tens of intermediate minima and transition states located on the potential energy surface of the cluster. The general good agreement between the two models is encouraging for studying complex isomerization processes in atomic clusters with simplified theories.

Bibliography

Fanourgakis, G. S., Farantos, S. C., Parneix, P., & BrÃ©chignac, Ph. (1997). An effective transition state for a complex cluster isomerization process: Comparison between anharmonic and harmonic models for Mg+Ar12. The Journal of Chemical Physics, 106(12), 4954â4962.

Authors 4

G. S. Fanourgakis (first)
S. C. Farantos (additional)
P. Parneix (additional)
Ph. Bréchignac (additional)

References 22 Referenced 16

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:15 a.m.)
Deposited	2 years, 1 month ago (July 9, 2023, 9:45 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 5:58 a.m.)
Issued	28 years, 5 months ago (March 22, 1997)
Published	28 years, 5 months ago (March 22, 1997)
Published Print	28 years, 5 months ago (March 22, 1997)

Funders 0

None

BibTeX

@article{Fanourgakis_1997, title={An effective transition state for a complex cluster isomerization process: Comparison between anharmonic and harmonic models for Mg+Ar12}, volume={106}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.474081}, DOI={10.1063/1.474081}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Fanourgakis, G. S. and Farantos, S. C. and Parneix, P. and Bréchignac, Ph.}, year={1997}, month=mar, pages={4954–4962} }

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