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Vibrational and Vibronic Spectra – Method Development, Calculations and Analysis

PhD defence, Thursday 31 October 2019. Diana Madsen.

2019.10.31 | Sunitha Satkunam

Diana Madsen

Computation of accurate vibrational and vibronic spectra is important both in industry and science since this can give information about structure and properties of molecules. For an accurate description of molecules, and in particular in order to obtain vibrational or vibronic energy levels, quantum mechanics is required. However, including all interactions in molecules makes it impossible to solve in practice, even with super computers, and well-chosen approximations are therefore necessary.

Diana Madsen has studied the problem of the increasing complexity with increasing size of molecular systems with focus on anharmonic potential energy surfaces and vibrational wave functions. This was done through method development and numerical calculations.

The PhD degree was completed at the Department of Chemistry, Science and Technology, Aarhus University.

This résumé was prepared by the PhD student.

Time: Thursday, 31 October 2019 at 13:15
Place: Building 1514, room 213, AUD 1, Langelandsgade 140 8000 Aarhus C
Title of PhD thesis: Vibrational and Vibronic Spectra Computed with Mode-Coupling Approximations
Contact information: Diana Madsen, diana@chem.au.dk 
Members of the assessment committee:
Professor Kiyoshi Yagi, Senior Research Scientist, Theoretical Molecular Science Laboratory, Riken, Japan
Professor Fabrizio Santoro, Italian National Research Council, Italy
Professor Henrik Stapelfeldt (chair), Department of Chemistry, Aarhus University
Main supervisor:
Professor Ove Christiansen, Department of Chemistry, Aarhus University
Language: The PhD dissertation will be defended in English

The defence is public.
The PhD thesis is available for reading at the Graduate School of Science and Technology/GSST, Ny Munkegade 120, building 1521, 8000 Aarhus C.

PhD defence
12183 / i43