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Finite-temperature quantum simulations of mixed rare gas clusters

Meuwly, Markus and Doll, J. D.. (2010) Finite-temperature quantum simulations of mixed rare gas clusters. Journal of Chemical Physics, 132 (23). p. 234315.

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Official URL: http://edoc.unibas.ch/dok/A5842409

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Abstract

Finite-temperature quantum Monte Carlo simulations are presented for mixed neon/argon rare gas clusters containing up to n=10 atoms. For the smallest clusters (n=3) comparison with rigorous bound state calculations and experiments shows that the present approach is accurate to within fractions of wavenumbers for energies and to within a few percent or better for rotational constants. For larger cluster sizes, for which no rigorous quantum calculations are available, comparison with experiment becomes even more favorable. In all simulations accurate pair potentials for the rare gas-rare gas interactions are employed and comparison with high-level electronic structure calculations suggest that many-body interactions play a minor role. For the largest clusters investigated (Ne4Ar6) gradual melting of the neon phase is observed while the argon-phase remains structurally intact.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Publisher:American Institute of Physics
ISSN:0021-9606
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:07 Dec 2016 13:55
Deposited On:14 Sep 2012 07:14

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