124408 - INTR.TO QUANTUM CHEMI.AND APPLICATIONS

LectureTutorial LaboratoryProject/Seminar
Weekly hours 3 1 0 0
Credit points
3.5

Prerequisites: ( 104003 - DIFFERENTIAL AND INTEGRAL CALCULUS 1 and
104004 - DIFFERENTIAL AND INTEGRAL CALCULUS 2 and
104005 - ALGEBRA 1 and
114052 - PHYSICS 2 and
124120 - PRINCIPLES OF CHEMISTRY )or
( 104003 - DIFFERENTIAL AND INTEGRAL CALCULUS 1 and
104005 - ALGEBRA 1 and
114052 - PHYSICS 2 and
124114 - PRINCIPLES OF CHEMISTRY )or
( 104003 - DIFFERENTIAL AND INTEGRAL CALCULUS 1 and
104005 - ALGEBRA 1 and
114052 - PHYSICS 2 and
124115 - PRINCIPLES OF CHEMISTRY A and
124116 - PRINCIPLES OF CHEMISTRY B )or
( 104006 - LINEAR ALGEBRA and
114052 - PHYSICS 2 and
124114 - PRINCIPLES OF CHEMISTRY )
Overlapping courses: 049052 - QUANTUM OPTOELECTRONICS
124405 - QUANTUM CHEMISTRY 1A
124406 - QUANTUM CHEMISTRY 1B
Incorporated courses: 124400 - QUANTUM CHEMISTRY 1
124407 - INT.TO QUANTUM CHEMISTRY AND APPLICATION
Indentical courses: 046241 - QUANTUM MECHANICS

Experiments that lead to the birth of quantum mechanics. The time dependent schroedinger equation,the stationary schroedinger equation, the uncertainty principle, the schroedinger equation in one- dimensional cases. pay-electrons in conjugated polyenes, potential barrier tunneling and classically forbidden reactions, particle in a box, quantum wells, rotor in a plane and the electronic spectrum of benzene, harmonic oscillator and molecular vibrations, rotation spectrum of di-atomic molecules, the hydrogen atom and the definition of orbital, perturbation theory, fermi golden rule variational methods, electronic spin, singlet and triplet states, potential surfaces and molecular structure via the born- oppenheimer approximation, franck-condon transition, molecular orbitals.
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124413 - STATISTICAL THERMODYNAMICS

LectureTutorial LaboratoryProject/Seminar
Weekly hours 2 1 0 0
Credit points
2.5

Prerequisites: ( 124408 - INTR.TO QUANTUM CHEMI.AND APPLICATIONS and
124415 - CHEMICAL THERMODYNAMICS )or
( 124400 - QUANTUM CHEMISTRY 1 and
124415 - CHEMICAL THERMODYNAMICS )
Linked courses: 124417 - PRINCIPLES OF MOLECULAR SPECTROSCOPY
315003 - THERMODYNAMICS OF MATERIALS

Introduction: basic concepts, naxwell velocity distribution. general formalism: ensembles, density of states, gibbs distribution, partition function, calculation of thermodynamic functions, thermodynamic equivalence of ensenbles. Ideal gas of identical particles, the classical limit (boltzmann statistics), thermodynamic functions of molecular gas, chemical equilibrium. Quantum statistics: Fermi-Dirac and Bose-Einstein distributions, electrons in metals, black-body radiation. Mean-field theory of phase transitions. Statistical models in adsorption and elasticity of polymers. Theory of fluctuations. The fundamentals of physical kinetics.
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124414 - CHEMICAL KINETICS

LectureTutorial LaboratoryProject/Seminar
Weekly hours 2 1 0 0
Credit points
2.5

Prerequisites: ( 054215 - THERMODYNAMICS A )or
( 124114 - PRINCIPLES OF CHEMISTRY )or
( 124115 - PRINCIPLES OF CHEMISTRY A )or
( 124120 - PRINCIPLES OF CHEMISTRY )or
( 124415 - CHEMICAL THERMODYNAMICS )or
( 315003 - THERMODYNAMICS OF MATERIALS )
Overlapping courses: 124403 - PHYSICAL CHEMISTRY 3
124510 - PHYSICAL CHEMISTRY
Incorporated courses: 054408 - INT.TO CHEM.AND BIOCHEM.REACTORS' DESIGN

Rate equation, reaction order, first and second order reactions, complex reactions, steady state, chain reactions, temperature effect. Molecular dynamics: collision theory, potential energy surfaces, reaction coordinate, activated complex theory. Unimolecular reactions, lindemann, rrk, rrkm, homogeneous catalysis. Surface chemistry: adsorption, heterogeneous catalysis, surface tenison, colloids.
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124415 - CHEMICAL THERMODYNAMICS

LectureTutorial LaboratoryProject/Seminar
Weekly hours 3 2 0 0
Credit points
4.0

Prerequisites: ( 104003 - DIFFERENTIAL AND INTEGRAL CALCULUS 1 and
104004 - DIFFERENTIAL AND INTEGRAL CALCULUS 2 and
114052 - PHYSICS 2 and
124120 - PRINCIPLES OF CHEMISTRY )or
( 104003 - DIFFERENTIAL AND INTEGRAL CALCULUS 1 and
104004 - DIFFERENTIAL AND INTEGRAL CALCULUS 2 and
114052 - PHYSICS 2 and
124114 - PRINCIPLES OF CHEMISTRY )or
( 104003 - DIFFERENTIAL AND INTEGRAL CALCULUS 1 and
104004 - DIFFERENTIAL AND INTEGRAL CALCULUS 2 and
114051 - PHYSICS 1 and
124115 - PRINCIPLES OF CHEMISTRY A and
124116 - PRINCIPLES OF CHEMISTRY B )
Incorporated courses: 124411 - CHEMICAL THERMODINAMICS
124503 - PHYSICAL CHEMISTRY 1B
124510 - PHYSICAL CHEMISTRY

Definitions, work, heat, internal energy, state properties, the first law of thermodynamics, entropy and the second law. Carnot cycle and heat engines, free energy and chemical potential. single component phase diagram. Clausius-clapeyron equation. The phase rule. Binary systems. Multi-component phase diagrams. Chemical equilibrium in gases and solultions. Deviations from ideality. Debye-Huckle model for electrolyte solutions. Electrochemical cells and Nernst law. Surface tension. Wetting. capillarity. Polymers and macro-structure.
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124416 - ELECTROMAGNETISM AND MATTER

LectureTutorial LaboratoryProject/Seminar
Weekly hours 2 1 0 0
Credit points
2.5

Prerequisites: ( 104213 - DIFFERENTIAL EQUATIONS FOR MECHANIC.ENG. and
114052 - PHYSICS 2 and
124414 - CHEMICAL KINETICS )
Linked courses: 124400 - QUANTUM CHEMISTRY 1
124408 - INTR.TO QUANTUM CHEMI.AND APPLICATIONS
124415 - CHEMICAL THERMODYNAMICS
Overlapping courses: 124412 - ELECTROMAGNETISM SPECTROSCOPY AND MATTER

Electrical multipoles, dipole-dipole interaction, Van Der Waals-London interactions, electrical polarizability, electrical polarization in insulators, dielectric liquids-clausius-mossotti relation, dielectric solids-ferroelectricity piezoelectricity. magnetic moment, magnetic dipolar interaction, precession in a magnetic field, paramagnetism, cyclotron motion, diamagnetism. electromagnetic waves in matter, fresnel equations, radiative transitions-fermi golden rule.
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124417 - PRINCIPLES OF MOLECULAR SPECTROSCOPY

LectureTutorial LaboratoryProject/Seminar
Weekly hours 3 1 0 0
Credit points
3.5

Prerequisites: ( 124408 - INTR.TO QUANTUM CHEMI.AND APPLICATIONS and
124416 - ELECTROMAGNETISM AND MATTER )or
( 124400 - QUANTUM CHEMISTRY 1 and
124416 - ELECTROMAGNETISM AND MATTER )
Incorporated courses: 124412 - ELECTROMAGNETISM SPECTROSCOPY AND MATTER

Spectroscopy: stimulated absorption and emission. Selection rules. Einstein coefficients and spontaneous emission. Rotational, vibrational and vib-rotational spectrum of di-and polyatomic molecules (ir and raman). Electronic spectrum: vibronic structure, franck-condon principle, NMR and ESR spectroscopy. Symmetry and group theory: symmetry elements and symmetry operations. The symmetry point groups and the classification of molecules, complexes and orbitals. Basic concepts of group theory. Representation of symmetry operations by means of matrices: reducibility, characters, character tables, orthogonality of irreducible representations. Applications: rotational, vibrational and electronic spectroscopy.
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