First principles investigations of rotational barrier and hyperfine interactions of muonium in tetraphenylsilane / Pek–Lan Toh ... [et al.]

Toh, Pek–Lan and Sulaiman, Shukri and Mohamed–Ibrahim, Mohamed Ismail and Jayasooriya, Upali A. (2012) First principles investigations of rotational barrier and hyperfine interactions of muonium in tetraphenylsilane / Pek–Lan Toh ... [et al.]. In: 1st International Conference on Innovation and Technology for Sustainable Built Environment 2012 (ICITSBE 2012), 16-17 April 2012, Universiti Teknologi MARA Cawangan Perak.

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Abstract

In this work, we have used the Density Functional Theory (DFT) method to study the rotational barrier for the
muoniated–tetraphenylsilane, SiPh4–Mu system. Three Muonium (Mu) trapping sites were considered in the
investigations, namely ortho, meta, and para positions on one of the phenyl rings. The positions of muonium (Mu) at the three different sites were determined by performing geometry optimization procedures. The geometry optimizations for all the systems were employed to calculate the local energy minima of the system as
well as the hyperfine coupling constant for the Mu. The Mu–attached phenyl ring was then rotated about the Si–
C bond at the intervals of 10° for a complete 360° rotation. For all three cases, the calculated energy profiles exhibited two barriers. In the case of both meta and para sites, the profiles as well as the location of the barriers were nearly the same. While for the ortho case, the positions of the two barriers differ slightly with the other two cases. The calculated barrier height for the rotation of Mu–attached phenyl ring was less than 0.8 eV.The major part of the total hyperfine coupling constants for the Mu was from isotropic component. The corresponding values vary from 372.40 MHz to 475.65 MHz. On the other hand, a very small value of anisotropic hyperfine coupling constants for the Mu was calculated.

Metadata

Item Type: Conference or Workshop Item (Paper)
Creators:
Creators
Email
Toh, Pek–Lan
peklan_toh@yahoo.com.my
Sulaiman, Shukri
UNSPECIFIED
Mohamed–Ibrahim, Mohamed Ismail
UNSPECIFIED
Jayasooriya, Upali A.
UNSPECIFIED
Subjects: Q Science > QC Physics > Descriptive and experimental mechanics
Q Science > QC Physics > Atomic physics. Constitution and properties of matter
Q Science > QC Physics > Atomic physics. Constitution and properties of matter > Quantum theory. Quantum mechanics
Q Science > QC Physics > Atomic physics. Constitution and properties of matter > Quantum theory. Quantum mechanics > Quantum field theory
Q Science > QC Physics > Atomic physics. Constitution and properties of matter > Nanostructures
Divisions: Universiti Teknologi MARA, Perak > Seri Iskandar Campus
Event Title: 1st International Conference on Innovation and Technology for Sustainable Built Environment 2012 (ICITSBE 2012)
Event Dates: 16-17 April 2012
Page Range: pp. 923-929
Item ID: 43489
Uncontrolled Keywords: Density Functional Theory, Tetraphenylsilane, Muonium, Rotational Barrier
URI: https://ir.uitm.edu.my/id/eprint/43489

ID Number

43489

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