PřF:C4020 Physical Chemistry II

C4020 Physical Chemistry II

Faculty of Science
Autumn 2024

Extent and Intensity

2/0/0. 2 credit(s) (fasci plus compl plus > 4). Type of Completion: zk (examination).
In-person direct teaching

Teacher(s)

doc. Mgr. Markéta Munzarová, Dr. rer. nat. (lecturer)
doc. Mgr. Dominik Heger, Ph.D. (lecturer)
Mgr. Hugo Semrád, Ph.D. (seminar tutor)
Mgr. Lukáš Veselý (seminar tutor)

Guaranteed by

doc. Mgr. Dominik Heger, Ph.D.
Department of Chemistry – Chemistry Section – Faculty of Science
Supplier department: Department of Chemistry – Chemistry Section – Faculty of Science

Timetable

Tue 11:00–12:50 B11/205

Prerequisites

C4660 Physical Chemistry I
Prior study of basic physical chemistry assumed (e.g. C4660).

Course Enrolment Limitations

The course is also offered to the students of the fields other than those the course is directly associated with.

fields of study / plans the course is directly associated with

there are 16 fields of study the course is directly associated with, display

Course objectives

The goal of the course C4020 is to instruct students in basic understanding of quantum chemistry, and chemical kinetics.

Learning outcomes

After completing this course, students will be able to:
- do energy level calculations for simple quantum systems
- write down and solve kinetic equations chemical reactions
- employ symmetry for the classification of orbital interactions

Syllabus

1. QUANTUM THEORY (Atkins 7+8), MM
Blackbody radiation and Planck's relation for energy. Particle nature of EM radiation and wave nature of particles. Schrödinger equation in 1D: Particles in a potential well. Wave functions and energy levels, Born probabilistic interpretation, normalization.
2. STRUCTURE AND SPECTRA OF ATOMS (Atkins 9), MM
Hydrogen spectral lines, energy in a bonded state, principal quantum number n. Atomic orbital, orbital 1s, radial part of the wave function and radial distribution function. Orbital angular momentum quantum number (l), magnetic quantum number (ml), orbitals 2s-3d. Atoms with more electrons, shadowing, effective nuclear charge, Slater´s rules. Energy-quantum numbers dependency.
3. STRUCTURE OF MOLECULES (Atkins 10), MM
Born-Oppenheimer approximation and potential energy curve. Theory of molecular orbitals, molecular ion H2+. Interaction of two AO: bonding and antibonding orbitals. Isosurface and symmetry of MO. Interaction diagram and rate of interaction versus overlapping. Bond order, filling of energy levels order. Sigma and pi orbitals. Overview of MO of homonuclear diatomic molecules, occupancy of energy levels, bond length, energy and vibration frequency.
4. MOLECULAR SYMMETRY (Atkins 11), MM
Symmetry particles and operations, their notation: axis and rotation, mirror planes, inversion and its centre, improper rotation and axis, identity and space. Symmetry group, classification of molecules based on their symmetry: groups C1, Cs, C2, Cnv, Dnh, D2d, Td, Oh. Representation and characters, tables. Symmetry and orbital interaction.
5. STATISTICAL THERMODYNAMICS (Atkins 15), MM
Configuration, the weight of configuration, weight of distribution calculation. Stirlings´approximation and ln W. Boltzmann´s distribution: dominant configuration, constant energy and a constant number of particles condition, population-energy dependency. Molecular partition function, a definition for a rigid rotor and interpretation.
6. MOTION OF MOLECULES IN A GAS (Atkins 20.1.1), DH
Microscopical view on the pressure of the ideal gases. Kinetic model criteria. Root-mean-square speed. Maxwell-Boltzmann distribution. Maxwell´s distribution for various molecules and temperatures. Most probable speed and average speed.
7. TRANSPORT PROPERTIES OF IDEAL GASES, DIFUSSION (Atkins 20.1.4+20.3), DH
Diffusion, flow and concentration gradient. Fick´s laws of diffusion. The diffusion coefficient and mean free path.
8. CHEMICAL KINETICS (Atkins 21+22.3.2), DH
Potential energy surface (Atkins 22.3.2). The principle of microscopic reversibility. Typical reaction mechanisms and solving of rate equations for parallel, opposed, consecutive reactions. Speed equations solving using an approximation of pseudo-first-order and pre-equlibria. Steady-state, kinetic and thermodynamic reaction control.
9. CHEMICAL KINETICS (Atkins 21.1+23.1) (DH)
Solving of specific kinetic problems, Lindemann mechanism of the unimolecular reaction. Homogeneous catalysis: pre-equilibria and steady-state approximation. Michaelis-Menten kinetics.
10. SIMPLE MIXTURES (Atkins 5.3), MM
Phase diagrams for vapour pressure, interpretation, the lever rule. Diagrams temperature- composition, a distillation of a mixture, azeotropes, immiscible liquids. Phase diagrams liquid-liquid, critical points, a distillation of partially miscible liquids. Phase diagrams liquid-solid.
11. IONIC ACTIVITY AND CHEMICAL EQUILIBRIUM (Atkins 5.4.4, 6.2), DH Ionic activity in a solution, mean activity coefficient, Debye–Hückel limiting law. Shifting equilibria: Le Chatelier´s principle. Van´t Hoff equation: equilibria response to temperature change.

Literature

required literature

Atkins Peter, de Paula Julio: Fyzikální chemie, VŠCHT Praha (1. vydání, 2013) , ISBN: 978-80-7080-830-6.

recommended literature

ATKINS, P. W. and Julio DE PAULA. Atkins' physical chemistry. 9th ed. Oxford: Oxford University Press, 2010, xxxii, 972. ISBN 9780199543373. info
HOUSTON, Paul L. Chemical kinetics and reaction dynamics. New York: Dover Publications, 2006, xix, 330. ISBN 0486453340. info

not specified

KLOUDA, Pavel. Fyzikální chemie : studijní text pro SPŠCH. 2., upr. a dopl. vyd. Ostrava: Pavel Klouda, 2002, 139 s. ISBN 8086369064. info
ATKINS, P. W. and Julio DE PAULA. Atkins' physical chemistry. 8th ed. Oxford: Oxford University Press, 2006, xxx, 1064. ISBN 0198700725. info
ATKINS, P. W. and Julio DE PAULA. Atkins' physical chemistry. 7th ed. Oxford: Oxford University Press, 2002, xxi, 1150. ISBN 0198792859. info
ATKINS, P. W. Physical chemistry. 6th ed. Oxford: Oxford University Press, 1998, 1014 s. ISBN 0198501013. info
MOORE, Walter J. Fyzikální chemie. 2. vyd. Praha: Nakladatelství technické literatury, 1981, 974 s. info

Bookmarks