University of Oulu

Experimental dimer-monomer ³He NMR shift inside C₆₀ explained from first principles by Path Integral Monte Carlo modelling

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Author: Alamäki, Markku1
Organizations: 1University of Oulu, Faculty of Science, Physics
Format: ebook
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 4.2 MB)
Pages: 123
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Language: English
Published: Oulu : M. Alamäki, 2019
Publish Date: 2019-06-20
Thesis type: Master's thesis
Tutor: Lantto, Perttu
Stepanek, Petr
Reviewer: Lantto, Perttu
Stepanek, Petr


In my thesis I simulate the endohedral fullerene molecules of helium monomer He1@C60 and dimer He2@C60 and the corresponding hexa-anions, with the intention of determining the chemical shift of the helium. Different models are considered, including cavity models where the presence of fullerene is described by spherically symmetric fields acting on the helium atoms, rigid models where the carbon atoms remain fixed, and dynamic models where all the atoms are moving. The simulations are implemented as path integral Monte Carlo (PIMC) code where the discretization of the path integrals (Trotter number) can be specified independently for helium and carbon atoms. The PIMC approach gives a correction to the position distributions of both helium and carbon atoms, and it is shown that both the Trotter numbers of helium and carbon influence the chemical shifts.

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Copyright information: © Markku Alamäki, 2019. This publication is copyrighted. You may download, display and print it for your own personal use. Commercial use is prohibited.