Density Functional Theory Investigation On The Electronic Structures, Dynamics, And Hyperfine Interactions Of Muoniated Tetraphenyl Derivatives

Density Functional Theory investigation was performed to study the addition of muonium (Mu) in tetraphenyl derivatives, XPh4 where X = C, Si, and Ge. Based on earlier Muon Spin Rotation/ Resonance experimental results, three Mu trapping sites were considered, namely ortho, meta, and para positions o...

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Main Author:	Toh, Pek Lan
Format:	Thesis
Language:	English
Published:	2013
Subjects:	QC1 Physics (General)
Online Access:	http://eprints.usm.my/44009/1/Toh%20Pek%20Lan24.pdf
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spelling	my-usm-ep.440092019-04-12T05:26:11Z Density Functional Theory Investigation On The Electronic Structures, Dynamics, And Hyperfine Interactions Of Muoniated Tetraphenyl Derivatives 2013-07 Toh, Pek Lan QC1 Physics (General) Density Functional Theory investigation was performed to study the addition of muonium (Mu) in tetraphenyl derivatives, XPh4 where X = C, Si, and Ge. Based on earlier Muon Spin Rotation/ Resonance experimental results, three Mu trapping sites were considered, namely ortho, meta, and para positions on one of the phenyl rings. The stable location of Mu at the three distinct sites of the phenyl ring was determined by performing geometry optimization procedure utilizing a single XPh4 molecule with an attached Mu. The optimized geometries were then used to evaluate the energy of the system, as well as the hyperfine interactions for Mu. In addition, the mechanism for the faster dynamics of the XPh4–Mu was also studied. The effects of intermolecular interactions on the energy and hyperfine interactions for Mu at the three distinct sites were also determined. The results showed that there exists a local minimum in the energy profile at all three positions. Furthermore, the energy minimum values corresponding to Mu at the three studied sites are very similar to one another. Vibrational averaging method was utilised to determine the hyperfine coupling constants for the Mu is from the isotropic component. In order to study the rotational barrier of the XPh4–Mu, the phenyl ring with the Mu attached to it was rotated about the X–C2 bond at intervals of 10°. For all three sites, each energy profile exhibits two barriers. 2013-07 Thesis http://eprints.usm.my/44009/ http://eprints.usm.my/44009/1/Toh%20Pek%20Lan24.pdf application/pdf en public phd doctoral Universiti Sains Malaysia Pusat Pengajian Sains Fizik
institution	Universiti Sains Malaysia
collection	USM Institutional Repository
language	English
topic	QC1 Physics (General)
spellingShingle	QC1 Physics (General) Toh, Pek Lan Density Functional Theory Investigation On The Electronic Structures, Dynamics, And Hyperfine Interactions Of Muoniated Tetraphenyl Derivatives
description	Density Functional Theory investigation was performed to study the addition of muonium (Mu) in tetraphenyl derivatives, XPh4 where X = C, Si, and Ge. Based on earlier Muon Spin Rotation/ Resonance experimental results, three Mu trapping sites were considered, namely ortho, meta, and para positions on one of the phenyl rings. The stable location of Mu at the three distinct sites of the phenyl ring was determined by performing geometry optimization procedure utilizing a single XPh4 molecule with an attached Mu. The optimized geometries were then used to evaluate the energy of the system, as well as the hyperfine interactions for Mu. In addition, the mechanism for the faster dynamics of the XPh4–Mu was also studied. The effects of intermolecular interactions on the energy and hyperfine interactions for Mu at the three distinct sites were also determined. The results showed that there exists a local minimum in the energy profile at all three positions. Furthermore, the energy minimum values corresponding to Mu at the three studied sites are very similar to one another. Vibrational averaging method was utilised to determine the hyperfine coupling constants for the Mu is from the isotropic component. In order to study the rotational barrier of the XPh4–Mu, the phenyl ring with the Mu attached to it was rotated about the X–C2 bond at intervals of 10°. For all three sites, each energy profile exhibits two barriers.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Toh, Pek Lan
author_facet	Toh, Pek Lan
author_sort	Toh, Pek Lan
title	Density Functional Theory Investigation On The Electronic Structures, Dynamics, And Hyperfine Interactions Of Muoniated Tetraphenyl Derivatives
title_short	Density Functional Theory Investigation On The Electronic Structures, Dynamics, And Hyperfine Interactions Of Muoniated Tetraphenyl Derivatives
title_full	Density Functional Theory Investigation On The Electronic Structures, Dynamics, And Hyperfine Interactions Of Muoniated Tetraphenyl Derivatives
title_fullStr	Density Functional Theory Investigation On The Electronic Structures, Dynamics, And Hyperfine Interactions Of Muoniated Tetraphenyl Derivatives
title_full_unstemmed	Density Functional Theory Investigation On The Electronic Structures, Dynamics, And Hyperfine Interactions Of Muoniated Tetraphenyl Derivatives
title_sort	density functional theory investigation on the electronic structures, dynamics, and hyperfine interactions of muoniated tetraphenyl derivatives
granting_institution	Universiti Sains Malaysia
granting_department	Pusat Pengajian Sains Fizik
publishDate	2013
url	http://eprints.usm.my/44009/1/Toh%20Pek%20Lan24.pdf
_version_	1747821318442582016

Density Functional Theory Investigation On The Electronic Structures, Dynamics, And Hyperfine Interactions Of Muoniated Tetraphenyl Derivatives

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