Course syllabus for Physical chemistry

Course syllabus adopted 2021-02-26 by Head of Programme (or corresponding).

Overview

  • Swedish nameFysikalisk kemi
  • CodeKFK053
  • Credits7.5 Credits
  • OwnerTKKMT
  • Education cycleFirst-cycle
  • Main field of studyChemical Engineering
  • DepartmentCHEMISTRY AND CHEMICAL ENGINEERING
  • GradingTH - Pass with distinction (5), Pass with credit (4), Pass (3), Fail

Course round 1

  • Teaching language Swedish
  • Application code 53123
  • Maximum participants60
  • Open for exchange studentsNo
  • Only students with the course round in the programme overview.

Credit distribution

0106 Examination 6 c
Grading: TH		 6 c
  • 14 Mar 2022 am J
  • 08 Jun 2022 pm J
  • 19 Aug 2022 am J
0206 Laboratory 1.5 c
Grading: UG		 1.5 c

In programmes

Examiner

  • Nikola Markovic
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Eligibility

General entry requirements for bachelor's level (first cycle)
Applicants enrolled in a programme at Chalmers where the course is included in the study programme are exempted from fulfilling the requirements above.

Specific entry requirements

The same as for the programme that owns the course.
Applicants enrolled in a programme at Chalmers where the course is included in the study programme are exempted from fulfilling the requirements above.

Course specific prerequisites

Chemistry, analysis and linear algebra.

Aim

To provide a deepened understanding of the theoretical foundations of chemistry. In particular, the course aims to provide a fundamental description of chemical bonding, molecular spectra and dynamical phenomena based on quantum and statistical mechanics. The course will also provide increased skills in experimental methodology and technical/scientific reporting.

Learning outcomes (after completion of the course the student should be able to)

  • write cell reactions for a given cell and device cells for a given cell reaction, calculate cell potentials, activity coefficients and thermodynamic quantities
  • review the principles of quantum mechanics and describe phenomena like quantization of energy and angular momentum, wave-particle duality, the uncertainty relation, tunnelling and the physical interpretation of the wave function
  • write down the Hamiltonian operator corresponding to a classical Hamiltonian function in Cartesian coordinates, show that a given wavefunction is a solution to the Schrödinger equation, normalize a given wavefunction and show that solutions corresponding to different eigenvalues are orthogonal, calculate expectation values of a give operator
  • describe the quantum mechanical solutions to the hydrogen atom (the shape of the orbitals, energy spectrum, the meaning of the quantum numbers), understanding the importance of spin, be able to apply the orbital approximation and the Aufbau principle in order to describe many-electron atoms
  • describe the Born-Oppenheimer approximation and be able to form molecular orbitals from atomic orbitals (LCAO-MO) for diatomic molecules, understand how the variation method can be used in this context.
  • describe the Hückel approximation and be able to write down the secular determinant, calculation the the pi-electron binding energy, explain the concepts of delocalization energy and aromatic stability
  • describe electronic states and spectroscopic transitions using term symbols for atoms and diatomic molecules, know the difference between singlet and triplet states and understand the phenomenon of spin-orbit interaction
  • describe the various de-excitation processes for an electronically excited state and the principles of laser action
  • be able to analyze vibration-rotation IR and Raman spectra for diatomic molecules using the rigid rotor/harmonic oscillator model, calculate dissociation energies using the Morse oscillator model and have a qualitative understanding of the vibrational IR and Raman spectra of polyatomic molecules
  • explain the background to Boltzmann distribution and the canonical ensemble, be able to use the Boltzmann distribution to calculate the probability for different energy states
  • calculate the molecular partition function for a general energy spectrum, interpret the result in physical terms and be able to compute the contributions to the partition function from translation, rotation, vibration and electronic degrees of freedom for a given molecule
  • explain the properties of the canonical partition function and use it to calculate thermodynamic properties
  • describe the different contributions to the intermolecular potential
  • explain the concepts reaction order, rate constant, energy of activation and describe how these quantities can be determined from experimental data
  • write down rate equations for a given reaction mechanism, simplify using the steady state approximation (when appropriate), in particular for straight chain reactions, enzyme kinetics and photophysical processes
  • describe the Langmuir adsorption isotherm and apply it to problems related to heterogeneous catalysis
  • describe elementary theories for reaction rates in solution and in gas phase and be able to apply these in simple cases
  • describe how reaction dynamics can be studies experimentally (molecular beams) and theoretically (trajectory calculations, quantum dynamics)
  • perform basic laboratory measurements and to analyze, discuss and report the results from these

Content

The course starts where the course in thermodynamics ended: with chemical equilibrium, now for redox reactions. The main part of the course starts with quantum mechanics: de Broglie wave length, the Schrödinger equation, the wave function, the uncertainty relation. A discussion of four important model systems follows: the particle in a box, the harmonic oscillator, the rigid rotor and the hydrogen atom. The hydrogen atom is described in detail and the structure of the periodic table is discussed. A description of the electronic structure of (diatomic) molecules follows based on the LCAO-MO method. Polyatomic conjugated systems are treated using the Hückel approximation. Vibration-rotation as well as electronic spectra of mainly diatomic molecules is discussed. Starting from the quantum mechanical energy levels equations for thermodynamic quantities are derived in terms of the partition function. Intermolecular forces are discussed briefly. Concepts from elementary kinetics is reviewed before more complex processes are discussed (chain reactions, photochemical reactions, surface processes). The course ends with a discussion of theories of reaction rates.

Organisation

Lectures, tutorials, and five laboratory assignments:
  1. Calculation of electronic structure (HyperChem)
  2. Determination of the dissociation energy for I2
  3. Electrochemical determination of solubility product and ligand number
  4. Determination of the rate constant for the reaction between hydrogen peroxide and iodide
  5. Determination of the lifetime of singlet excited naphtalene

Literature

Literature will be announced on the course web page before start of the course.

Examination including compulsory elements

Written exam with computational and theoretical assignments and approved laboratory work.

The course examiner may assess individual students in other ways than what is stated above if there are special reasons for doing so, for example if a student has a decision from Chalmers on educational support due to disability.