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Description
Outline and Aims:
This module aims to provide an introduction to the physics of small molecules including their electronic structure, molecular motions and spectra.
Teaching and Learning Methodology:
This module is delivered via weekly lectures supplemented by a series of workshops and additional discussion.
In addition to timetabled lecture hours, it is expected that students engage in self-study in order to master the material. This can take the form, for example, of practicing example questions and further reading in textbooks and online.
Indicative Topics:
- Molecular structure: Brief recap of atomic physics and angular momentum: n,l,m,s; variational principle, Pauli exclusion principle, He atom, many electron atoms, molecular Hamiltonian and Born-Oppenheimer approximation, potential energy hyper surface, vibrational and rotational structure, molecular orbitals from LCAO method, H2+ molecule, homo- and hetero-nuclear diatomics, types of chemical bonds, molecular dipole moment, Coulomb and exchange integrals, Hartree-Fock equations, Slater-type and Gaussian-type basis sets, examples and accuracy of Hartree-Fock calculations, labelling schemes for electronic, vibrational and rotational states. Introduction to 鈥榓rtificial鈥� atoms and molecules in solid-state structures.
- Molecular spectra: Dipole approximation, Fermi鈥檚 Golden Rule, selection rules, induced dipole moment, IR spectrum harmonic oscillator, anharmonicity corrections, normal modes, IR spectra of polyatomic molecules, selection rules for diatomics, R and P branch, corrections for vibration-rotation and centrifugal distortion, intensity of absorption lines, worked example HCl, role of nuclear spin, ortho- and para-H2, Franck-Condon principle, electronic spectrum of O2, fluorescence and phosphorescence, Stokes shift, Lambert-Beer law, spectral broadening, Jablonski diagram, vibrational Raman spectroscopy, rotational Raman spectroscopy, selection rules and intensity patterns, Examples: O2, N2, acetylene.
Module deliveries for 2024/25 academic year
Last updated
This module description was last updated on 8th April 2024.
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