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Calculated polarizabilities of BaF, SrF and CaF using the relativistic finite-field Fock-Space Coupled Cluster method.

Wit, de, Janna (2018) Calculated polarizabilities of BaF, SrF and CaF using the relativistic finite-field Fock-Space Coupled Cluster method. Master's Thesis / Essay, Physics.

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Abstract

In this thesis, the results of the parallel and perpendicular polarizability calculations on the ground state X2Σ and five first excited states 2∆3/2, 2∆5/2, 2Π1/2, 2Π3/2 and B2Σ of barium monofluoride (BaF), strontium monofluoride (SrF) and calcium monofluoride (CaF) are presented. The calculations are done using the finite-field Fock-Space Coupled Cluster method in combination with a relativistic Hamiltonian and large basis sets. The differences in polarizability of the different states and different molecules are discussed using relativity and geometry arguments. Also, results of calculations on lighter molecules magnesium monohydride (MgH) and lithium monohydride (LiH) and atoms barium (Ba), cesium (Cs) and rubidium (Rb) are presented and compared to experiment (where available) to test the accuracy of the method. Effects of using different methods, basis sets, diffuse functions, relativity and two and four component Hamiltonians is discussed.

Item Type: Thesis (Master's Thesis / Essay)
Supervisor:
Supervisor nameSupervisor E mail
Borschevsky, A.A.Borschevsky@rug.nl
Hoekstra, S.S.Hoekstra@rug.nl
Degree programme: Physics
Thesis type: Master's Thesis / Essay
Language: English
Date Deposited: 30 Aug 2018
Last Modified: 01 Oct 2018 12:54
URI: http://fse.studenttheses.ub.rug.nl/id/eprint/18465

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