Single-Course English 5 ECTS

Introduction to Quantum Chemistry

Overall Course Objectives

The students become acquainted with the quantum concepts that are underlying all of chemistry. The focus of quantum chemistry is on the electronic energy and structure of atoms and molecules, in particular, the quantum theory of the chemical bond. In addition, the students become familiar with the theoretical background needed to use relevant computer software. Finally the students aquire a necessary background for understanding the modern chemical literature.

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Learning Objectives

  • Account for the postulates and general principles of quantum mechanics
  • Account for the Schrödinger equation of the hydrogen atom and its solutions, including angular momentum
  • Account for electron spin, spin orbitals, and many-electron wave functions represented by Slater determinants
  • Solve the Schrödinger equation for atoms and molecules by applying the variational method
  • Account for term symbols of many-electron atoms
  • Explain properties of molecules based on molecular orbital descriptions
  • Apply qualitative molecular orbital descriptions, including Hückel pi-electron theory to interpret properties of molecules
  • Apply and judge ab initio quantum mechanical methods
  • Use modern quantum chemical programs to calculate and predict properties of molecules
  • Account for the limitations of the Hartree-Fock method

Course Content

The postulates and general principles of quantum mechanics; wave functions, operators, Schrödinger equation, Heisenberg uncertainty principle. The hydrogen atom; angular momentum, atomic orbitals, electron spin, spin-orbit interaction, term symbols. The variational method and perturbation theory. Many-electron atoms; Slater determinants, Hartree-Fock method, term symbols. The chemical bond; Born-Oppenheimer approximation, one- and two-electron molecules, molecular orbitals (MO) described by linear combinations of atomic orbitals (LCAO), Hartree-Fock-Roothaan equations. Qualitative theory of chemical bonding; qualitative MO theory, Hückel method. Computational chemistry; basis sets, computer software, molecular properties. Introduction to post Hartree-Fock methods; Møller-Plesset perturbation theory (MP2). A small computational chemistry project will be carried out to gain practical experience with molecular modelling software on selected chemical problems.

Recommended prerequisites

01005/01015/01920/26200/26201/26271/26211/01001/01003/01002/01004

Teaching Method

lectures and problem solving

Faculty

Remarks

Textbook: Donald A. McQuarrie “Quantum Chemistry”, 2. edition.
The project is mandatory, and it counts for 20% of the final grade. This course can also serve as an introduction to quantum chemistry for master’s students.

See course in the course database.

Registration

Language

English

Duration

13 weeks

Institute

Chemistry

Place

DTU Lyngby Campus

Course code 26261
Course type Bachelor
Semester start Week 35
Semester end Week 48
Days Tues 13-17
Price

7.500,00 DKK

Registration