The course is also offered to the students of the fields other than those the course is directly associated with.
Fields of study the course is directly associated with
there are 16 fields of study the course is directly associated with, display
After completing this course students will understand fundamental concepts of theoretical chemistry to real chemical systems with an emphasis on the relationships between the microscopic structure and macroscopic properties of matter. Students will develop quantitative skills for interpreting the behavior of matter by physical theories. Topics will include quantum theory, chemical statistics, thermodynamics, electrochemistry, and kinetics.
Course C4660 must be passed before admission to the module is granted.
(1) Variation method, simple (HMO) and extended (EHT) Hückel methods, Z-matrix, Mulliken population analysis. Self-consistent field method. Density functional.
(2) Electronic, vibrational, rotational and translational states of molecule. Linear harmonic oscillator, zero point energy, vibration of dinuclear molecule, rigid rotor.
(3) Canonical ensemble and canonical partition function, statistical thermodynamic formulation of internal energy, entropy and Gibbs function, equilibrium constant.
(4) Real gasses, state equation of state, fugacity, fugacity coefficient and its pressure dependence, critical state, principle of corresponding states.
(5) Thermodynamic dependencies, temperature dependence of internal energy and enthalpy, adiabatic expansion. Mixtures, mixing, partial molar quantities, Gibbs-Duhem equation.
(6) Colligative properties, elevation of boiling point and depression of freezing point, osmosis. Phase equilibrium in two-component systems, azeotropes, reacting systems.
(7) Ion activities, Debye-Hückel theory, ionic atmosphere. Thermodynamics of electrochemical cells. Temperature dependence of electromotive force.
(8) Kinetic theory ideal gas, Maxwell-Boltzmann distribution of velocities, distribution of energy, intermolecular collisions, collision crossection, collision frequency, mean free path.
(9) Transport properties, flux of molecular quantity, statistical view of diffusion (random walk), transport of ions, conductivity, Debye-Hückel-Onsager theory, mobilities of ions.
(10) Kinetics of reactions with complex mechanism, stationary state approximation, monomolecular reactions, catalysis and autocatalysis, chemical oscillations.
(11) Temperature dependence of reaction rate. Transition state theory, collision theory, PES and reaction coordinate, activated complex and transition state, Eyring equation.
(12) Models of electrode double layer, exchange current density, Butler-Vollmer equation, overpotential and polarization, corrosion. Electric double layer.
ATKINS, P. W. and Julio de. PAULA. Atkins' physical chemistry. 8th ed. Oxford: Oxford University Press, 2006. xxx, 1064. ISBN 0-19-870072-5. info
ATKINS, Peter William. Physical chemistry [Atkins, 1998]. 6th ed. Oxford: Oxford University Press, 1998. 1014 s. +. ISBN 0-19-850102-1. info
ATKINS, P. W. and Julio de. PAULA. Atkins' physical chemistry. 7th ed. Oxford: Oxford University Press, 2002. xxi, 1150. ISBN 0-19-879285-9. info
MOORE, Walter J. Fyzikální chemie. 2. vyd. Praha: Nakladatelství technické literatury, 1981. 974 s. info
Comprehensive dictionary of physical chemistry. Edited by Ladislav Ulický - Terence James Kemp. 1st pub. New York: Ellis Horwood, 1992. 472 s. ISBN 0-13-151747-3. info