KE540: Quantum Chemistry and Modelling
Study Board of Science
Teaching language: Danish
EKA: N530018112, N530018102
Assessment: Second examiner: None
Grading: Pass/Fail
Offered in: Odense
Offered in: Autumn
Level: Bachelor
STADS ID (UVA): N530018101
ECTS value: 5
Date of Approval: 12-05-2020
Duration: 1 semester
Version: Approved - active
Comment
Entry requirements
The course cannot be followed by students who have passed KE522, KE554, KE534/803, KE818 or equivalent course.
The course cannot be chosen by students who: have passed KE534/KE803/KE522/KE554. The course cannot be taken as an optional course by chemistry- or medicinal chemistry students.
The course cannot be chosen by students who: have passed KE534/KE803/KE522/KE554. The course cannot be taken as an optional course by chemistry- or medicinal chemistry students.
Academic preconditions
Students taking the course are expected to:
- Possess knowledge of chemical bond theory and physical chemistry corresponding to a first year course in chemistry.
- Possess knowledge of basic mathematical analysis
- Possess knowledge of basic organic chemistry
Course introduction
The purpose of the course is to provide students, who have not had a standard course in quantum chemistry, an introduction to key elements of quantum chemistry, and to provide students with an overview of modern methods in modelling within chemistry. There is special focus on applications in organic chemistry.
The course builds upon the knowledge from first-year courses in chemistry and mathematics corresponding to a minor subject degree in chemistry, and provides a basis for understanding modern modeling methods and basic quantum chemistry with broad application in the chemistry education.
In relation to the competence profile of the degree it is the explicit focus of the course to:
- Provide competences to teach quantum chemistry in upper secondary education
- Provide skills in understanding the arguments in research articles that make use of modeling
- Give an introduction to modern computational methods within chemical modelling
- Allow the student to analyze and work on chemical problems based on modern modeling and to perform calculations on typical chemical issues.
Expected learning outcome
The learning objective of the course is that the student demonstrates the ability to:
- Explain basic quantum mechanical principles and the underlying mathematical techniques.
- Explain the solution of the Schrödinger equation for a particle in a box and tunnel effect for a square barrier model.
- Explain the quantum mechanical description of a harmonic oscillator and explain how it can be used to interpret vibration spectra.
- Identify both the electronic and total Hamilton operator for a given molecule and explain the meaning of the individual terms.
- Explain bond strength, equilibrium distances, dissociation energy in molecules based on molecular orbital theory.
- Interpret simple electronic spectra based on molecular orbital theory.
- Identify and describe modern modeling methods in chemistry.
- Evaluate the strengths and weaknesses of these modeling methods in relation to solving problems in organic chemistry.
- Select relevant modeling methods to study a given chemical problem.
- Perform computer calculations with the selected modeling methods to solve a given problem and interpret the result of the calculations.
Content
The following main topics are contained in the course:
- Quantum mechanical principles and the Schrödinger equation
- Molecular orbitals and electronic states including the theoretical background for UV/vis spectra
- Modeling methods including force field methods, optimization techniques and docking
Literature
- Frank Jensen: Introduction to Computational Chemistry, 3rd ed., Wiley.
See itslearning for syllabus lists and additional literature references.
Examination regulations
Prerequisites for participating in the exam a)
Timing
Autumn
Tests
Mandatory assignments
EKA
N530018112
Assessment
Second examiner: None
Grading
Pass/Fail
Identification
Full name and SDU username
Language
Normally, the same as teaching language
Examination aids
To be announced during the course
ECTS value
0
Additional information
Approval of 2 mandatory assignments in the quantum chemistry part of the course
The prerequisite examination is a prerequisite for participation in exam element a)
The prerequisite examination is a prerequisite for participation in exam element a)
Exam element a)
Timing
Autumn
Prerequisites
| Type | Prerequisite name | Prerequisite course |
|---|---|---|
| Examination part | Prerequisites for participating in the exam a) | N530018101, KE540: Quantum Chemistry and Modelling |
Tests
Project report
EKA
N530018102
Assessment
Second examiner: None
Grading
Pass/Fail
Identification
Full name and SDU username
Language
Normally, the same as teaching language
Examination aids
To be announced during the course
ECTS value
5
Additional information
Approval of project based on the modeling part of the course
Indicative number of lessons
Teaching Method
At the faculty of science, teaching is organized after the three-phase model ie. intro, training and study phase.
- Intro phase (lectures) - 16 hours
- Training phase: 20 hours, including 6 hours tutorials og 14 hours laboratory
Parts of this course use the "flipped classroom" teaching method. In preparation to the intro classes the students are required to watch a video that introduces the material, and during the intro classes questions and tasks related to this material will be worked out. At the computer exercises the students work with practical exercises related to the introduced material. In the quantum chemistry part of the course, the new material will be presented in the intro classes and the E-classes are used to work with this material in form of solving problems.
Activities during the study phase:
- Reading material in the textbook
- Watch intro videos with course material
- Work with assignments and the final project