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dc.contributor.authorHobbi Mobarhan, Milad
dc.date.accessioned2015-01-07T23:00:19Z
dc.date.available2015-01-07T23:00:19Z
dc.date.issued2014
dc.identifier.citationHobbi Mobarhan, Milad. Ab Initio Molecular Dynamics: A Virtual Laboratory. Master thesis, University of Oslo, 2014
dc.identifier.urihttp://hdl.handle.net/10852/41844
dc.description.abstractIn this thesis, we perform ab initio molecular dynamics (MD) simulations at the Hartree-Fock level, where the forces are computed on-the-fly using the Born-Oppenheimer approximation. The theory behind the Hartree-Fock method is discussed in detail and an implementation of this method based on Gaussian basis functions is explained. We also demonstrate how to calculate the analytic energy derivatives needed for obtaining the forces acting on the nuclei. Hartree-Fock calculations on the ground state energy, dipole moment, ionization potential and population analysis are done for H₂, N₂, FH, CO, NH₃, H₂O, and CH₄. These results are in perfect agreement with the literature. Ab initio MD calculations with different Gaussian basis sets, are performed on the diatomic systems H₂, N₂, F₂, FH, and CO, for equilibrium bond length and vibration frequency analysis. Finally, a study on the reaction dynamics of the nucleophilic substitution reaction H⁻ + CH₄ → CH₄ + H⁻ is done, illustrating the importance of the initial vibrational energy of the methane molecule for the reaction to occur.eng
dc.language.isoeng
dc.subjectquantum
dc.subjectmechanics
dc.subjectmolecular
dc.subjectdynamics
dc.subjectHartree
dc.subjectFock
dc.subjectBorn
dc.subjectOppenheimer
dc.subjectmolecular
dc.subjectdynamics
dc.titleAb Initio Molecular Dynamics: A Virtual Laboratoryeng
dc.typeMaster thesis
dc.date.updated2015-01-07T23:00:18Z
dc.creator.authorHobbi Mobarhan, Milad
dc.identifier.urnURN:NBN:no-46255
dc.type.documentMasteroppgave
dc.identifier.fulltextFulltext https://www.duo.uio.no/bitstream/handle/10852/41844/11/thesis.pdf


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