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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
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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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