Atoms, Molecules and Spins: Quantum Mechanics in Chemistry and Spectroscopy | CHEM3045

Module overview

This module aims to develop an intermediate-level understanding of quantum mechanics, including familiarity with its mathematical formulation. It is intended to bridge the gap between the qualitative, pictorial approach used in the core modules of the first two years and a rigorous mathematical formulation of both time-independent and time-dependent quantum mechanics. A combination of lecture-based teaching, self-study, and problem-based learning will be used. Key concepts and tools will be presented in lectures, while regular workshops and informal self-study sessions will lead the students to applying them to real problems relevant to chemistry and to modern spectroscopic techniques such as magnetic resonance and magnetic resonance imaging.

Linked modules

Pre-requisite: CHEM2027

Aims and Objectives

Learning Outcomes

Having successfully completed this module you will be able to:

use time-dependent quantum mechanics to understand magnetic resonance and magnetic resonance imaging.
predict atomic and molecular spectra taking electron and nuclear spin into account
understand the quantum mechanical treatment of angular momentum
understand the fundamentals of quantum mechanics
use time-dependent quantum mechanics to predict the outcome of simple experiments
understand the role of time in quantum mechanics
understand their formulation in mathematical terms

Syllabus

Part A: The Quantum World

Time independent quantum mechanics

1. Operators, momentum, commutators, expectation values

2. Heisenberg’s uncertainty principle, Schrödinger equation

3. Angular momentum, commutation, raising and lowering operators, quantisation of angular momentum

4. Spin

5. Fine structure and hyperfine structure. Atomic clocks.

6. Coupling of angular momenta. Singlet and triplet states.

7. Nuclear energy levels and nuclear spin.

Part B: How Spins, Atoms, and Molecules Move

Quantum Dynamics

10. Time-dependent quantum mechanics: Schrödinger equation

11. Time evolution of stationary states.

12. Superposition states. Schrödinger’s cat & friends

13. Spin state precession, magnetic resonance, and magnetic resonance imaging.

Learning and Teaching

Teaching and learning methods

Study time allocation [Contact time includes: Lectures, seminars, tutorials, project supervision, demonstration, practicals/workshops/fieldwork/external visits/work based learning]

Teaching and Learning Methods

A mix of physical and on-line lectures will be used. The lectures will provide an introduction to each of the topics covered by the syllabus and will include worked examples and illustrations of applications of the concepts. Most online material will be prerecorded and edited.

The online material is supplemented by regular online self-tests allowing students to check their own progress and to allow the teachers to monitor the students progress.

Lectures and online sessions will also include quizzes to facilitate progress checking and allow rapid adjustments to the teaching delivery.

Workshops will be conducted physically and will provide students with guided practice in application of the concepts covered by the syllabus that exemplify the theories covered and will allow students to deepen their understanding.

Self-study will enable students to consolidate their knowledge of the subject matter and to explore the application of the concepts to additional problems.

Study time
Type	Hours
Follow-up work	76
Lecture	24
Preparation for scheduled sessions	32
Practical classes and workshops	8
Revision	10
Total study time	150

Resources & Reading list

Textbooks

P. W. Atkins and R. S. Friedman (2011). Molecular Quantum Mechanics. OUP.

M. H. Levitt (2007). Spin Dynamics. Wiley.

C. Cohen-Tannoudji, B. Diu, F. Laloe (1977). Quantum Mechanics. Wiley.

Assessment

Summative

This is how we’ll formally assess what you have learned in this module.

Breakdown
Method	Percentage contribution
Final Assessment	100%

Referral

This is how we’ll assess you if you don’t meet the criteria to pass this module.

Breakdown
Method	Percentage contribution
Final Assessment	100%

Repeat Information

Repeat type: Internal & External