| Type: | Ph.D.-level, Open University
Language: English |
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Previous course: C2064
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No credit points with: C2062,C2063,C2064
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Prerequisite: C2061/21270/C1555/10201
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Recommended semester: 6th semester
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Scope and form: Lectures ( 2 modules)and exercises (1 afternoon/week)
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Examination: Oral exam (13-scale)
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Remarks: The course replaces the former courses C2062 and C2063
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| Contact person: | Helge Johansen, Building 206, Tel. +45 4525 2012, email helge@kemi.dtu.dk |
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Department: Department of Chemistry
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Aim: To give the students a good understanding of the quantum-mechanical description of the properties of polyatomic molecules. To enable the student to perform actual quantum-mechanical calculations of atomic and molecular properties.
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Contents: Angular-momentum theory. Group theory with emphasis on molecular point groups. Molecular-orbital theory of small molecules, conjugated hydrocarbons, and transition-metal complexes. Hartree-Fock theory and Roothaan's equations. Perturbation theory. Molecular spectra. The practical session supplements the lectures and focuses on both the analytical and computational aspects of the description of molecular properties. It also gives the student the opportunity to apply modern quantum-mechanical computer programs.
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