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Using Polyatomic Molecules for eEDM Searches

Caparrós Calle, Pablo (2023) Using Polyatomic Molecules for eEDM Searches. Bachelor's Thesis, Physics.


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Current electron electric dipole (eEDM) searches are investigating the use of previously untested polyatomic molecules in order to overcome limitations presented by diatomic molecules. Calculating the eEDM sensitivity of these proposed polyatomics is then key for such eEDM searches. The determination of such sensitivity to an eEDM must be calculated through ab initio computational methods. In this work the enhancement factor Wd for PbOH and PoOH is calculated using Hartree-Fock, coupled cluster methods and Møller-Plesset perturbation theory. Optimized geometries of the mentioned molecules are determined as well in the process. Triple and double basis sets are utilized in the geometry optimization of the molecules. For Wd only double zeta basis sets are utilized due to time limitations. The treatment of relativity is addressed by performing the calculations with a four component Dirac Hamiltonian. In all calculations core orbitals were frozen and the maximum electron correlation treated in the paper is done at a space cut off of 30 a.u of energy for the geometry optimization and of 5 a.u. for the enhancement factor calculations. For PoOH the final value was of Wd = 8.402 × 10^24 (e/h)(Hz/cm) , calculated using the CCSD(T).For PbOH the final value was Wd = 9.031 × 10^24 ehHzcm and it was determined using MP2 methods instead.

Item Type: Thesis (Bachelor's Thesis)
Supervisor name: Borschevsky, A. and Hoekstra, S.
Degree programme: Physics
Thesis type: Bachelor's Thesis
Language: English
Date Deposited: 17 Jul 2023 07:48
Last Modified: 17 Jul 2023 07:48

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