The course consists of two parts. The essential quantum mechanics that is required later is covered in the first part. The basic quantum mechanical principles and their applications to model systems once mentioned in the basic course are discussed in detail. Approximative methods are introduced. The interaction between electromagnetic radiation and molecules is discussed which then leads to the basic principles of various optical (such as infrared and Raman) spectroscopies.
Methods of quantum chemical calculations and their applications in chemistry and biochemistry are treated in the second part of the course. The Hartree-Fock method, its theoretical background and implementation but also post-Hartree-Fock methods and the density functional theory are described and discussed. Their application for calculating molecular properties such as energies, molecular geometries, vibrational spectra and features of chemical reactions is introduced and illustrated. This part of the course includes quantum-chemical calculation assignments where a modern quantum chemical software package is used for computing molecular properties and chemical reactions.
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Content and learning outcomes
Course contents
The course consists of two parts. The essential quantum mechanics that is required later is covered in the first part. The basic quantum mechanical principles and their applications to model systems once mentioned in the basic course are discussed in detail. Approximative methods are introduced. The interaction between electromagnetic radiation and molecules is discussed which then leads to the basic principles of various optical (such as infrared and Raman) spectroscopies.
Methods of quantum chemical calculations and their applications in chemistry and biochemistry are treated in the second part of the course. The Hartree-Fock method, its theoretical background and implementation but also post-Hartree-Fock methods and the density functional theory are described and discussed. Their application for calculating molecular properties such as energies, molecular geometries, vibrational spectra and features of chemical reactions is introduced and illustrated. This part of the course includes quantum-chemical calculation assignments where a modern quantum chemical software package is used for computing molecular properties and chemical reactions.
Intended learning outcomes
After completion of the course the student will be able to:
- Describe in detail the formalism of quantum mechanics, relate to and summarize the concepts of quantum mechanics in order to define, calculate and explain the behavior of quantum mechanical model systems.
- Describe, explain and apply basic quantum chemical theory for atomic and molecular many-electron systems to the computation of molecular properties, chemical reactivity and molecular spectroscopy.
Course Disposition
No information inserted
Literature and preparations
Specific prerequisites
At least 150 credits from grades 1, 2 and 3 of which at least 110 credits from years 1 and 2, and bachelor's work must be completed, within a programme that includes:
75 university credits (hp) in chemistry or chemical engineering, 20 university credits (hp) in mathematics and 6 university credits (hp) in computer science or corresponding.
Recommended prerequisites
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Equipment
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Literature
De följande böcker rekommenderas:
D. J. Griffiths: Introduction to Quantum Mechanics, 2nd ed
A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Dover, 1995
Examination and completion
If the course is discontinued, students may request to be examined during the following two academic years.
Grading scale
A, B, C, D, E, FX, F
Examination
- LAB1 - Laborations, 3,0 hp, betygsskala: P, F
- TEN1 - Written exam, 6,0 hp, betygsskala: A, B, C, D, E, FX, F
Based on recommendation from KTH’s coordinator for disabilities, the examiner will decide how to adapt an examination for students with documented disability.
The examiner may apply another examination format when re-examining individual students.
Other requirements for final grade
Examination (TEN1; 6 credits)
Laboratory work (LAB1; 3 credits)
Final grade will be the same than the grade from the written/oral examination
Opportunity to complete the requirements via supplementary examination
No information inserted
Opportunity to raise an approved grade via renewed examination
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Examiner
Ethical approach
- All members of a group are responsible for the group's work.
- In any assessment, every student shall honestly disclose any help received and sources used.
- In an oral assessment, every student shall be able to present and answer questions about the entire assignment and solution.
Further information
Course web
Further information about the course can be found on the Course web at the link below. Information on the Course web will later be moved to this site.
Course web KD2360Offered by
Main field of study
Chemical Science and Engineering, Chemistry and Chemical Engineering
Education cycle
Second cycle
Add-on studies
No information inserted
Supplementary information
The course has the same content as the course KD2040 Quantum Chemistry and Spectroscopy.
Only one of the courses KD2360 and KD2040 may be included in the exam.