The student is able to
- understand the derivation of the concepts listed under "contents"
- write computer programs to compute
- one-dimensional bound states and ro-vibrational states of diatomic molecules
- one-dimensional tunneling cross sections
- three-dimensional elastic scattering
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The topic of this course is the quantum mechanical description of nuclear motion. Even though nuclei are much heavier then electrons many phenomena involving nuclear motion, such as vibrational zero point energy, tunneling, resonances, and quantized rotation, cannot be described by classical mechanics.
This course starts with the coupled electronic and nuclear motion in molecules and the Born-Oppenheimer approximation required to disentangle them. Nuclear motion involves bound states, describing rotation and vibration and continuum states, describing collisions of atoms and molecules. Time-dependent and time-independent description of nuclear motion is possible, and they form the basis of different computation approaches.
When possible, the concepts are introduced in one-dimensional examples. Mathematical derivations are given and numerical methods to solve quantum dynamical problems are discussed. Computer assignments are given in which the theory can be applied to solve actual quantum dynamical problems.
Instructional Modes
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The level of math is high compared to most chemistry courses.
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Quantum Mechanics (NWI-MOL155)/Quantum Mechanics 1 & 2 (NWI-MOL041 & NWI-MOL046), and Chemical Bonding (NWI-MOL056).
It is also strongly recommended to first attend the bachelor elective course Quantum Theoretical Chemistry (NWI-MOL112).
Physics students are also welcome to attend this course. A bachelor in physics should be a sufficient background. It is still recommended to attend the Quantum Theoretical Chemistry course first, but if you are specifically interested in molecular scattering theory you can follow this course without doing QTC first.
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Three computer assignments and three hours written exam; the computer assignments must be completed before the exam. The grade is determined by the written exam.
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The lectures are "responsie-colleges" (Q&A lectures). You are expected to study parts of the lecture notes indicated on the website of the course before the lecture. During the lecture the material will be discussed with active participation of the students and questions will be answered.
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