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Faculty of Science Handbook, Session 2017/2018

Elemental composition by CHNS elemental analysis vacuum. Electron–electron interaction, Lamb shift.
Elemental composition by AAS and UV-Vis Separation of variables in Dirac equation. Angular wave
Characterization by FT-IR spectroscopy functions. Solutions of radial Dirac equation. Nuclear
Characterization by FT-NMR spectrometry models. Approximations to Dirac equation. Pauli
Characterization by Thermal analysis Hamiltonian. Breit–Pauli Hamiltonian. Direct perturbation
Characterization by magnetic susceptibility measurement theory. Electronic structure calculations and molecular
Characterization by X-ray diffraction properties (intrinsic, electric, magnetic etc.).

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

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