Στοιχεία Μαθήματος
Διδάσκων (Διδάσκοντες):
Μεταπτυχιακά Μαθήματα, Εαρινό
Τύπος μαθήματος: Κορμού
Γλώσσα Διδασκαλίας: Αγγλικά
Κωδικός Μαθήματος: GCHEM_Α301
Μονάδες ECTS: 12
Διαθέσιμότητα μαθήματος σε φοιτητές Erasmus: Όχι
Λεπτομέρειες Μαθήματος
  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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

  1. D.A. McQuarrie, J.D. Simon, Physical Chemistry: A Molecular Approach, Univ. Science Books, Sausalito, California (1997).
  2. R.J. Silbey, R.A. Alberty, M.G. Bawendi, Physical Chemistry, 4th Ed., John Wiley & Sons (2005).

 

Additional Reading

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