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##### Module Notes

Faculty Member (Members):

Postgraduate, Spring/Fall Semester

*Module Type:*Core Courses

*Teaching Language:*English/Greek

*Course Code:*

*ECTS Credits:*12

*Module Availability on Erasmus Students:*No

##### Module Details

*Introduction to quantum theory.*Failures of classical physics; the Schrödinger equation and a particle in a box; wavefunctions; normalization; quantum mechanical operators, eigenvalues and eigenfunctions; observable quantities; expectation values; the uncertainty principle; commutators; the postulates and general principles of quantum mechanics.*The harmonic oscillator and the rigid rotator models*. Vibrational motion; the wavefunctions and energy levels of a quantum-mechanical harmonic oscillator; Hermite polynomials; properties of a harmonic oscillator and the virial theorem; the wavefunctions and energy levels of a rigid rotator; rotation in two dimensions: particle on a ring; rotation in three dimensions: particle on a sphere; angular momentum and space quantization; spin.*Atomic structure and atomic spectra*. The structure of hydrogenic atoms; spherical harmonics and radial wavefunctions; hydrogen atomic orbitals and their energies; spectroscopic transitions and selection rules; the structures of many electron atoms; the orbital approximation; the Pauli principle; penetration and shielding; the building up principle; self-consistent field orbitals; the spectra of complex atoms; spin-orbit coupling and total angular momentum; atomic term symbols and selection rules; approximation methods; the variational method; perturbation theory; Hartree-Fock calculations.*Molecular structure*. The chemical bond of diatomic molecules; the Born-Oppenheimer approximation; valence-bond theory; molecular orbital theory; linear combinations of atomic orbitals; bonding and antibonding orbitals; the variation principle; bonding in polyatomic molecules; the Hückel approximation; the Hartree-Fock equations; semi-empirical and ab initio methods; density functional theory.*Molecular spectroscopy*. Molecular symmetry; group theory; point groups and character tables; pure rotational spectra; the rotational energy levels; spherical, symmetric and linear rotors; rotational transitions and selection rules; the vibrations of diatomic molecules: vibrational energy levels, selection rules; infrared and Raman spectra; anharmonicity; vibration-rotation spectra; the vibrations and spectra of polyatomic molecules; applications of symmetry and group theory in spectroscopy.*Molecular reactivity*: Reaction rates; rate laws and rate constants; elementary reactions; the steady-state approximation; rate determining steps; the transition state theory; the Eyring equation; partition functions.*Surfaces*: Introduction to crystallography; lattices, unit cells and unit planes; x-ray diffraction and Bragg’s law; the structure of solid surfaces; physisorption and chemisorption; energetics of adsorption and adsorption isotherms; charge distribution at the liquid/solid interface.*Kinetics of reactions at interfaces*. The role of mass transport and applied potential on the overall kinetics; The role of microscopic structure of the interface in determining the rates of heterogeneous catalysts; spectroscopic and scanning probe techniques for the characterisation of gas/solid and liquid/solid interfaces on the molecular scale; examples of applications to fuel cells, energy storage and conversion, and heterogeneous catalysis.

__Course textbooks__

- D.A. McQuarrie, J.D. Simon,
*Physical Chemistry: A Molecular Approach*, Univ. Science Books, Sausalito, California (1997). - R.J. Silbey, R.A. Alberty, M.G. Bawendi,
*Physical Chemistry*, 4^{th}

__Additional Reading__

- G.H. Duffey,
*Modern Physical Chemistry: A Molecular Approach*, Kluwer Academic / Plenum Publishers, New York (2000). - P.W. Atkins, J. de Paula,
*Physical Chemistry*, 9^{th}Ed., Oxford Univ. Press (2010).