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2021/22 Undergraduate Module Catalogue

CHEM2231 Quantum Mechanics and Bonding

10 creditsClass Size: 200

Module manager: Dr Marcelo Miranda

Taught: Semester 2 (Jan to Jun) View Timetable

Year running 2021/22

Pre-requisite qualifications

Level 1 Chemistry or equivalent

Module replaces

CHEM2252 Quantum Mechanics and Spectroscopy

This module is not approved as a discovery module

Module summary

This module provides students with an underpinning understanding of the foundations of chemistry through a study of quantum mechanics and molecular bonding. Starting from the postulates of quantum mechanics and building from simple models, to atoms, to molecules, students will gain an understanding and appreciation of how and why chemical bonding occurs, and how it impacts our understanding of chemistry.


On completion of the module, students should be able to:
- Understand and use the principles of quantum mechanics to describe simple 1D or 3D models of motion;
- Apply the principles of quantum mechanics to the simplest molecule, H2+, to understand the underlying quantum mechanical nature of bonding;
- Appreciate how scientists approach the complexity of bonding in larger molecules.

Learning outcomes
1. Demonstrate an understanding of the principles, concepts and basic models of quantum mechanics that are most relevant for chemists;
2. Understand the role of quantum mechanics in chemistry and how energy is stored and distributed in atoms and molecules;
3. Understand the quantum mechanical picture of bonding;
4. Understand how the Hamiltonian is applied to a molecule, the QM/maths underlying linear combination of atomic orbitals (LCAO), overlap, coulomb and resonance integrals and energies of the molecular orbitals for H2;
5. Understand the limitations of the LCAO approach and adaptations of the model.


Quantum phenomena: wave-particle duality, quantisation, tunneling. Postulates of quantum mechanics. Observables, measurement, and uncertainty. Correspondence principle. Time-independent Schroedinger equation. Motion in one or several dimensions (translational, vibrational, rotational, electronic, over or across potential energy barriers). Basic models: square potentials, harmonic oscillator, rigid rotor, hydrogenic atoms.

Bonding: why molecules exist (how bonding occurs), solution of Schroedinger equation for H2+, linear combinations of atomic orbitals (LCAO), critique of LCAO model for H2+, use of LCAO for larger molecules and examples of its use

Teaching methods

Delivery typeNumberLength hoursStudent hours
Private study hours65.00
Total Contact hours35.00
Total hours (100hr per 10 credits)100.00

Private study

Pre-reading prior to and post-reading after lectures / examples classes (33h).
Working through formative problems including online learning (8h).
Preparation for tutorials (4h).
Preparation for exam (20h).

Opportunities for Formative Feedback

Regular examples classes for which worked solutions will be available. Two tutorials where written feedback will be available on students’ work.

Methods of assessment

Exam typeExam duration% of formal assessment
Open Book exam2 hr 100.00
Total percentage (Assessment Exams)100.00

Normally resits will be assessed by the same methodology as the first attempt, unless otherwise stated

Reading list

The reading list is available from the Library website

Last updated: 10/08/2021 16:08:11


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