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SASTRA Deemed to be University                                                                    M.Sc. (Chemistry)

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               Course Code: CHY410
               Semester: I

                                   QUANTUM CHEMISTRY & CHEMICAL BONDING

               Course Objectives:
               This course aims to:
                     Familiarize the learners on the physical aspects that are in play at the atomic and
                       molecular levels using principles of quantum mechanics.

               UNIT – I                                                                        15 Hours
               MATHEMATICAL PRELIMINARIES & REVIEW OF THERMODYNAMICS
               Review  of  elementary  calculus:  limits,  continuity,  functions,  differentiation,  integration,  first
               order and second order linear differential equations; Review of linear Algebra: vector space,
               basis,  span,  linear  dependence  and  independence,  norm  of  a  vector  and  normalization,
               orthonormalization, matrix manipulations (up to inversion); introduction to Hilbert space, norm
               in Hilbert space.

               Chemical Thermodynamics: A general review of enthalpy, entropy and free energy concepts,
               laws of thermodynamics; thermodynamics of systems of variable compositions; Gibb's phase
               rule; heat capacities at low temperature.

               UNIT – II                                                                       15 Hours
               QUANTUM CHEMISTRY-1
               Historical  perspective  and  experimental  foundations  of  quantum  mechanical  principles,
               Young's double slit experiment; Stern-Gerlach experiment; Particle in a 1D box, free particle,
               tunnelling,  1dimensional  simple  harmonic  oscillator,  classical  and  quantum  oscillator,
               vibrational energy, anharmonicity, 1D rigid rotor, angular momentum, hydrogen atom, Pauli’s
               exclusion principle, electron spin.

               UNIT – III                                                                      15 Hours
               QUANTUM CHEMISTRY-2
               Multi-electron systems: perturbation method, variation method, electronic structure of diatomic
               molecules  –  Hydrogen  molecule,  Born-Oppenheimer  approximation,  H2   ion,  approximate
                                                                                       +
                                                                              +
               molecular orbital (MO) theory of ground and excited states of H 2 , homo– and hetero-nuclear
               diatomic molecules, valence bond (VB), theory of diatomic molecules, comparison of VB and
               MO theories.

               UNIT – IV                                                                       15 Hours
               CHEMICAL BONDING
               Hartree-Fock theory of atoms and extension to molecules; Self Consistent Field (SCF) wave
               functions  for  diatomic  molecules;  Electronic  structures  of  polyatomic  molecules;  SCF-MO
               treatment of closed shell systems; Basis functions; SCF.MO treatment of simple molecules
               like  (H2O,  NH3,  C2H6,  C2H4);  Koopmans'  and  Brillouin's  theorems;  Virial  and  Hellmann-
               Feynman theorems; Hückel theory applied to conjugated molecules.





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