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Title: Quantum simulation of water clusters
Author: Gregory, J.
Awarding Body: University of Cambridge
Current Institution: University of Cambridge
Date of Award: 1997
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The work for this dissertation was conducted in the theoretical division of the chemistry department between October 1993 and July 1996. The thesis is concerned with computational simulation of the vibrational states of water clusters from the dimer to the hexamer. Also studied is the benzene-water dimer. To solve the nuclear Schrödinger equation for the systems in question, the diffusion Monte Carlo (DMC) method is used. This work represents an extension of DMC to larger systems than it has been applied to previously. It is shown that significant effects arise from vibrational averaging in water clusters. Good agreement is obtained with experimental results for quantities such as vibrationally averaged structures, rotational constants and tunnelling splittings. In addition, predictions are made to aid future experimental studies for the clusters discussed. The use of DMC in conjunction with more well known methods is shown to represent an extremely powerful new approach for facilitating the interaction between theory and experiment in weakly bound systems.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available