Page 242 - handbook 20152016

Faculty of Science Handbook, Session 2015/2016

References and total reaction probability. Atom-diatom reactive
Publication in journals scattering. Triatomic and tetraatomic reactions.
1. Polyhedron •Photon induced molecular processes: Time dependent
2. J. Organomet. Chem. perturbation theory. Rotating-wave approximation. Einstein
3. Organometallics A and B coefficients. Optical absorption cross-section. Bloch
4. Inoganica Chimica Acta vector and Bloch sphere. Optical Bloch equations. a.c. Stark
effect. Semiclassical theory. Rabi formula. Vector potentials.
Quantized radiation field. One photon processes. Two
SIC3019 ADVANCED QUANTUM CHEMISTRY photon processes. Photodissociation of molecules. Half
collision dynamics. Vibrational predissociation of molecules.
The aims of this course are to provide an introduction to the Time-dependent golden rule. Flux method for
advanced theory in quantum mechanics and to prepare photofragmentation.
students for more advanced courses in graduate study in
the field of theoretical chemistry or chemical physics. Assessment Methods:
Selected topics include: Continuous assessment: 40%
•Formalism: Classical wave equation. Schrödinger, Final examination: 60%
Heisenberg and Dirac representations. Dirac notation.
Ladder-operator. Fourier coefficients. Pauli antisymmetric Medium of instruction:
principle. Pauli matrices. Hilbert space. Unitary English
transformations. Virial theorem. Hellmann-Feynman
theorem. Electrostatic theorem. Soft skills:
•Angular momentum theory: Coupling of two and more CT1-3
angular momentum vectors. Angular momentum operators.
Eigenvalues and angular momentum wave functions. Vector References:
nd
model. Clebsch-Gordan coefficients and 3-j symbols. 1. Donald A. MacQuarrie. Quantum Chemistry, 2 ed.,
Wigner-Witmer rules. Generators of infinitesimal rotations. University Science Book, 2008.
Euler angles. Direction cosine matrix elements. Space-fixed 2. A. R. Edmonds, Angular Momentum in Quantum
and molecule-fixed frames. Rotation matrices. Spherical Mechanics, Princeton University Press, 1974.
harmonic addition theorem. . Clebsch-Gordan series and its 3. I. P. Grant, Relativistic quantum theory of atoms and
inverse. Integral over products of rotation matrices. 6-j and molecules: theory and computation, Springer, 2007.
9-j symbols. Rotational energy levels of a free radical. 4. C J. Joachain, Quantum collision theory, North-Holland
Energy levels of atoms with two valence electrons. Angular Publishing Company, 1979.
distribution of rigid rotor. 5. M. S. Child, Molecular collision theory, Academic
•Ab initio and density-functional theories: Restricted and Press, 1974.
unrestricted Hartree-Fock. Moller-Plesset perturbation 6. G. D. Billing and K. V. Mikkelsen, Introduction to
theory. Coupled-cluster method. Density-functional theory. molecular dynamics and chemical kinetics, John Wiley,
Hohenberg-Kohn theorem. Kohn-Sham method. Local- 1996.
density approximation. Functionals. Composite methods.
Relativistic effects. Electronic structure calculations and SID2001 INDUSTRIAL CHEMISTRY I
molecular properties (intrinsic, electric, magnetic etc.).
•Basic special relativity: Inertial frames and Newtonian Historical overview of chemical industries. Industrial
mechanics. Relativistic coordinate transformations. chemistry is part of the economy that deals with the
Transformation of lengths and relativistic invariants. separation and processing of raw materials into
Transformation of velocities. Transformation of mass. commercially useful products. Challenges on the synthesis
Relativistic energy. Relativistic momentum. Relativistic of chemicals that are beneficial, profitable and responsible
electromagnetic interactions. Maxwell equations. Potentials for the safety, health and environment. Research and
and gauge transformations. Relativistic potential. development from laboratory scale to commercial scale on
•Relativistic quantum theory: Klein-Gordon equation. Charge the production of selected chemicals. Economic aspect,
conjugation. Energy-momentum tensor. Quantization of the fixed cost, variable cost, revenue, management and patent
nonrelativistic Hamiltonian. Spin in the nonrelativistic right. Forecasting the profitability for pioneering industries
Hamiltonian. Time-independent Dirac equation. Covariance. on the production of selected chemicals through
Dirac wave function. Four-current density. Nonrelativistic interpretation of break-even chart.
limit. Negative-energy states and quantum electrodynamics.
Second quantization. Relativistic second-quantized Separation technology covers aspects related to chemical
Hamiltonians. Definition of vacuum. Electron–electron process of adsorption, extraction, purification and distillation.
interaction, Lamb shift. Separation of variables in Dirac The chemical process includes natural gas, petroleum and
equation. Angular wave functions. Solutions of radial Dirac vegetable oil.
equation. Nuclear models. Approximations to Dirac
equation. Pauli Hamiltonian. Breit–Pauli Hamiltonian. Direct Petroleum refining process includes crude oil distillation,
perturbation theory. Electronic structure calculations and delayed coking, catalytic reforming and isomerisation,
molecular properties (intrinsic, electric, magnetic etc.). cracking and hydrotreating. Palm oil refining includes
physical and chemical processes on upstream and
(Choose either Quantum scattering theory or Photon downstream industries.
induced molecular processes)
•Quantum scattering theory: Time-dependent scattering
theory. Moller operator. Scattering operator. Time- Assessment Methods:
independent scattering theory. Green’s function. Lippmann- Continuous assessment: 30%
Schwinger equation. S matrix. Distorted wave. Elastic Final examination: 70%
scattering. Radial Schrödinger equation. Free radial
functions. Radial Green’s function. Scattering phase shift. Medium of instruction:
Scattering cross section. Inelastic scattering. Coupled English
channel equations. Multichannel Green’s function. S, T and
K matrices. R matrix method. Reactive scattering. Soft skills:
Partitioning of Hamiltonian. Scattering matrix and cross CT1 – 3, LL1 – 2, CS1 – 3
section. Distorted-wave Born approximation. Reactive flux

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