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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Theoretical studies of Van der Waals clusters

Bryan, Robert January 1997 (has links)
The vibrational energy levels of various rare gas trimers, Ar(_3), Ne(_3), He(_3), Ar(_2)Ne and Ne(_2)Ar, have been calculated using a coupled channel approach. We have compared results obtained with previous calculations. The existence of Efi-mov states in He(_3) has been investigated, and no evidence of their existence has been found. The affect of the Eckart conditions on embedding axis into a rotating-vibrating system has been investigated for several rare gas systems. A wide range of rare gas trimers have been studied, Ar(_3), He(_2)Ar, Ar(_2)He, Ar(_2)Ne and Ne(_2)Ar. For each trimer the full range of molecular motion is investigated. The low energy minima for the Ar(_n)N(_2) and Ne(_n)N(_2) systems have been found using simulated annealing search, and a gradient based minimisation technique, of a pairwise potential energy surface. Clusters with n ≥ 12 have been studied, and first solvation shells for both systems have been proposed. For each value of n, for n = 1 - 12, the first few low energy minima of the potential energy surface have been found. From these studies, we have gained a detailed understanding of the interplay of forces that determine the low energy structures for these systems. The affect of three-body interactions on the low energy minima both rare gas-N(_2) systems has been studied. In both system, rare gas-rare gas and rare gas- threebody interactions have been taken into account. This study has shown that the three-body forces have a small affect on the low energy structures of each system.

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