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C4020 Advanced Physical Chemistry

Faculty of Science
autumn 2013

Extent and Intensity

2/0/0. 2 credit(s) (fasci plus compl plus > 4). Type of Completion: zk (examination).

Teacher(s)

doc. RNDr. Pavel Kubáček, CSc. (lecturer)

Supervisor

doc. RNDr. Pavel Kubáček, CSc.
Department of Chemistry - Chemistry Section - Faculty of Science
Dodavatelské pracoviště: Department of Chemistry - Chemistry Section - Faculty of Science

Prerequisites

C4660 Basic Physical Chemistry
Prior study of basic physical chemistry assumed (e.g. C4660), some knowledge of calculus (M1010 Mathematics I and M2010 Mathematics II or similar) and physics is useful, but not a prerequisite.

Course Enrollment Limitations

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

Course objectives

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.

Syllabus

(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.

Literature

recommended literature

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

not specified

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

Bookmarks

https://is.muni.cz/ln/tag/PříF:C4020!

Teaching methods

Twelve non-obligatory lectures with twelve running optional home works (e-tests).

Assessment methods

Final written examination (multiple choice e-test; 30 questions) lasts 100 minutes. Maximum of points will be 50 (A: 50-45; B: 44-40; C: 39-35; D: 34-30; E: 29-25; F: 24-0 bodů; P: 50-20; N: 19-0 points).

Follow-Up Courses

Further comments (probably available only in Czech)