KJE-8105 Molecular properties and spectroscopy - 10 stp

The interaction of atoms and molecules with external and internal sources of electromagnetic fields is important in order to understand and probe the electronic and molecular structure of molecules. Electromagnetic perturbations can also be used to tailor molecular behaviour and initiate and direct chemical reactivity.

The course will provide an introduction to the interaction between electromagnetic fields and matter, both at a microscopic as well as a macroscopic level of theory. The theoretical foundation for describing the interaction between the electronic structure of a molecule or collection of molecules with external electromagnetic field will be introduced both for exact and approximate electronic states. A particular emphasis will be response theory and quasi-energy derivative theory, emphasizing the similarities and differences of these approaches. The separation of electronic and nuclear degrees of freedom will be introduced and the consequences for different molecular properties discussed. The theoretical foundation will be used to discuss a wide variety of molecular spectroscopies: Infrared and Raman vibrational spectroscopies, UV/Vis spectroscopy, multiphoton absorptions, birefringences, nuclear magnetic resonance and electron paramagnetic resonance.

Registration deadline for PhD students at UiT - The Arctic University of Norway: February 1st

Application deadline for external applicants: December 1st

To take PhD courses you need to have at least a master's degree or equivalent.

In addition the following knowledge is recommended: Students should have a good background in quantum-mechanical theory, including perturbation theory. Knowledge of electronic structure theory, point group symmetry as well as electromagnetic theory will be advantageous.

PhD students at UiT The Arctic University of Norway register for the course through StudentWeb . Registrations for the spring semester starts December 1st, unless an earlier date is specified in the application deadline.

External applicants apply for admission through SøknadsWeb. Registrations for the spring semester starts October 1st.

All external applicants have to attach a confirmation of their status as a PhD student from their home institution.
Students who hold a Master of Science degree, but are not yet enrolled as a PhD-student have to attach a copy of their master's degree diploma. These students are also required to pay the semester fee.

More information regarding PhD courses at the Faculty of Science and Technology is found here.

The candidate..

Knowledge

Particles and Fields

• Understands the role played by Maxwell¿s equation in determining the interaction between electromagnetic fields and matter, and can describe these interactions using electromagnetic potentials.
• Can describe the relation between the microscopic and macroscopic Maxwell equations and the use of the constitutive relations.

Symmetry

• Knows the different classes of symmetries that exists, and can use symmetry to explain experimental and computational observations.

Exact response theory

• Has a deep understanding of the principles of response theory and quasi-energy derivative theory and their relation to molecular properties
• Understands the importance of relaxation processes for the observed experimental properties, and can describe how response theory have to be modified in order to account for relaxation effects.

Approximate response theory

• Understand and can use parameterizations of approximate wave-function theory as a means to obtain molecular response properties from electronic-structure methods

Separation of electronic and nuclear degrees of freedom

• Understands why nuclei and electrons in many cases can be treated separately, and knows how to handle the cases when both nuclei and electrons have to be treated simultaneously.
• Can account for effects that arise from the vibrational manifold of molecules only 

Molecular properties and spectroscopy

• Can describe how different molecular properties can be expressed in terms of response functions and quasi-energy derivatives
• Understands the information content of different spectroscopies and can perform calculations of a wide range of molecular properties and account for computational limitations and challenges.

Skills

• Can compute molecular properties from approximate electronic-structure theory methods
• Can evaluate the reliability of computed spectroscopic parameters in comparison with observed experimental spectra
• Can use symmetry to analyse experimental spectroscopic observations and use symmetry to simplify the computation of molecular response properties
• Can interact with experimentalists to combine computational studies of molecular properties with experimental observations to deduce new insight into structure-property relationships.

General competence

• Understand the relation between response theory and approximate electronic-structure methods and experimental spectroscopic data.
• Can read and understand research articles devoted to the interaction of electromagnetic fields with the electronic structure of molecules