• To provide an introduction into basic concepts of quantum mechanics.
• To advance knowledge of quantitative analysis of molecular spectra.
• To make students familiar with the basic ideas of photochemistry.

(LO1) Demonstrate an understanding of the basic concepts of quantum mechanics, including operators and wavefunctions.

(LO2) Show an understanding of molecular energy levels and the forms of spectroscopy which involve transitions between them.

(LO3) Compute basic properties of diatomics, eg bond lengths, from molecular spectra.

(LO4) Use mathematical procedures and graphs for quantitative data analysis and problem solving

(LO5) Present and discuss the solution to problems in a small-group environment.

(S1) Critical thinking and problem solving - Evaluation

(S2) Critical thinking and problem solving - Problem identification

(S3) Numeracy/computational skills - Reason with numbers/mathematical concepts

(S4) Numeracy/computational skills - Confidence/competence in measuring and using numbers

(S5) Numeracy/computational skills - Problem solving

(S6) Numeracy/computational skills - Numerical methods

This module consists of 17 lectures (50 minutes), plus one revision lecture at the end of term. The material presented at the lectures and its application for solving problems is supported by three 1 hour tutorials. Students are expected to prepare the answers to tutorial problem questions before the tutorials, discuss them during the tutorials and submit answers to assignment problem questions after each tutorial.

Quantum mechanics

1. Basic postulates of quantum mechanics and their interpretation, including: wave-functions and Born interpretation and Heisenberg uncertainty relations.
2. Methods of quantum mechanics including: properties of operators and the relationship to physical observables, eigenvalue equations and expectation values, transition dipole moments.
3. Hamiltonian and momentum operators, the basics of the Schrödinger equation.
4. Examples of the Schrödinger equation, including: particle in a one-dimensional box, particle on a ring, tunnelling, atomic and molecular energy levels, potential energy curves, the Born-Oppenheimer Approximation.
5. Bonding in simple molecules.

Spectroscopy

1. The basics of spectra formation: transitions, energy scales, line widths.
2. Rotation spectra of diatomics: eigenvalues, selection rules, line spacing, quantitative description.
3. Harmonic oscillator model of mo lecular vibrations: eigenvalues, selection rules.
4. The rotation-vibrations spectrum: qualitative appearance, line spacings in the harmonic oscillator rigid rotor approximation, quantitative description.
5. Anharmonicity: comparison to harmonic oscillator, effects on IR spectra.
6. Vibrations of polyatomics (revision).
7. Electronic transitions: the Franck-Condon Principle, selection rules, vertical transitions, vibrational structure.
8. Spectrometer, Lambert-Beer law, absorption of mixtures, isosbestic point.

Photochemistry

1. Dissociation induced by electronic transitions: Bound - bound and bound - free (continuum) transitions.
2. Jablonski diagram, radiative and non-radiative decay processes, fluorescence and phosphorescence.
3. Kinetics of excited state decay, quantum yield, fluorescence quenching, photochemical reactions.