Page 191 - handbook 20162017

Faculty of Science Handbook, Session 2016/2017
SIC3018 SPECIAL TOPICS IN CHEMISTRY Potentials and gauge transformations. Relativistic
potential.
Introduction to recent research areas, literature survey, •Relativistic quantum theory: Klein-Gordon equation.
synthesis of various types of donor ligands, synthesis of Charge conjugation. Energy-momentum tensor.
metal complexes, introduction to macromolecules, Quantization of the nonrelativistic Hamiltonian. Spin in the
introduction to co-crystals, crystal engineering nonrelativistic Hamiltonian. Time-independent Dirac
equation. Covariance. Dirac wave function. Four-current
Chemical characterization techniques: physical and density. Nonrelativistic limit. Negative-energy states and
chemical methods. quantum electrodynamics. Second quantization.
Elemental composition by CHNS elemental analysis Relativistic second-quantized Hamiltonians. Definition of
Elemental composition by AAS and UV-Vis vacuum. Electron–electron interaction, Lamb shift.
Characterization by FT-IR spectroscopy Separation of variables in Dirac equation. Angular wave
Characterization by FT-NMR spectrometry functions. Solutions of radial Dirac equation. Nuclear
Characterization by Thermal analysis models. Approximations to Dirac equation. Pauli
Characterization by magnetic susceptibility measurement Hamiltonian. Breit–Pauli Hamiltonian. Direct perturbation
Characterization by X-ray diffraction theory. Electronic structure calculations and molecular
properties (intrinsic, electric, magnetic etc.).
Assessment Methods:
Continuous assessment: 30% (Choose either Quantum scattering theory or Photon
Final examination: 70% induced molecular processes)
•Quantum scattering theory: Time-dependent scattering
Medium of instruction: theory. Moller operator. Scattering operator. Time-
English independent scattering theory. Green’s function.
Lippmann-Schwinger equation. S matrix. Distorted wave.
Soft skills: Elastic scattering. Radial Schrödinger equation. Free
CT1-3 radial functions. Radial Green’s function. Scattering phase
shift. Scattering cross section. Inelastic scattering.
References Coupled channel equations. Multichannel Green’s
Publication in journals function. S, T and K matrices. R matrix method. Reactive
1.Polyhedron scattering. Partitioning of Hamiltonian. Scattering matrix
2.J. Organomet. Chem. and cross section. Distorted-wave Born approximation.
3.Organometallics Reactive flux and total reaction probability. Atom-diatom
4.Inoganica Chimica Acta reactive scattering. Triatomic and tetraatomic reactions.
•Photon induced molecular processes: Time dependent
perturbation theory. Rotating-wave approximation.
SIC3019 ADVANCED QUANTUM CHEMISTRY Einstein A and B coefficients. Optical absorption cross-
section. Bloch vector and Bloch sphere. Optical Bloch
The aims of this course are to provide an introduction to equations. a.c. Stark effect. Semiclassical theory. Rabi
the advanced theory in quantum mechanics and to formula. Vector potentials. Quantized radiation field. One
prepare students for more advanced courses in graduate photon processes. Two photon processes.
study in the field of theoretical chemistry or chemical Photodissociation of molecules. Half collision dynamics.
physics. Selected topics include: Vibrational predissociation of molecules. Time-dependent
•Formalism: Classical wave equation. Schrödinger, golden rule. Flux method for photofragmentation.
Heisenberg and Dirac representations. Dirac notation.
Ladder-operator. Fourier coefficients. Pauli antisymmetric Assessment Methods:
principle. Pauli matrices. Hilbert space. Unitary Continuous assessment: 40%
transformations. Virial theorem. Hellmann-Feynman Final examination: 60%
theorem. Electrostatic theorem.
•Angular momentum theory: Coupling of two and more Medium of instruction:
angular momentum vectors. Angular momentum English
operators. Eigenvalues and angular momentum wave
functions. Vector model. Clebsch-Gordan coefficients and Soft skills:
3-j symbols. Wigner-Witmer rules. Generators of CT1-3
infinitesimal rotations. Euler angles. Direction cosine
matrix elements. Space-fixed and molecule-fixed frames. References:
Rotation matrices. Spherical harmonic addition theorem. . 1.Donald A. MacQuarrie. Quantum Chemistry, 2 nd ed.,
Clebsch-Gordan series and its inverse. Integral over University Science Book, 2008.
products of rotation matrices. 6-j and 9-j symbols. 2.A. R. Edmonds, Angular Momentum in Quantum
Rotational energy levels of a free radical. Energy levels of Mechanics, Princeton University Press, 1974.
atoms with two valence electrons. Angular distribution of 3.I. P. Grant, Relativistic quantum theory of atoms and
rigid rotor. molecules: theory and computation, Springer, 2007.
•Ab initio and density-functional theories: Restricted and 4.C J. Joachain, Quantum collision theory, North-Holland
unrestricted Hartree-Fock. Moller-Plesset perturbation Publishing Company, 1979.
theory. Coupled-cluster method. Density-functional theory. 5.M. S. Child, Molecular collision theory, Academic Press,
Hohenberg-Kohn theorem. Kohn-Sham method. Local- 1974.
density approximation. Functionals. Composite methods. 6.G. D. Billing and K. V. Mikkelsen, Introduction to
Relativistic effects. Electronic structure calculations and molecular dynamics and chemical kinetics, John Wiley,
molecular properties (intrinsic, electric, magnetic etc.). 1996.
•Basic special relativity: Inertial frames and Newtonian
mechanics. Relativistic coordinate transformations.
Transformation of lengths and relativistic invariants. SID2001 INDUSTRIAL CHEMISTRY I
Transformation of velocities. Transformation of mass.
Relativistic energy. Relativistic momentum. Relativistic Historical overview of chemical industries. Industrial
electromagnetic interactions. Maxwell equations. chemistry is part of the economy that deals with the
separation and processing of raw materials into

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