Quantum Chemistry and Spectroscopic Approach

Dr. Amita Dua is Associate Professor in the Department of Chemistry at Dyal Singh College, University of Delhi. She holds M.Sc. and Ph.D. in Chemistry and specializes in quantum mechanics and molecular spectroscopy.

• Chapter 1 Classical Mechanics1.1 Dalton's Atomic Theory1.2 What are Classical Mechanics and Quantum Mechanics?1.3 J.J. Thomson Model of Atom1.4 Rutherford's Nuclear Model of Atom — Discovery of Nucleus1.5 Developments Leading to The Bohr Model of Atom1.6 Bohr Model of Atom1.7 Sommerfeld Theory or Bohr-Sommerfeld TheoryChapter 2 Towards Quantum Mechanics2.1 Reasons for The Failure of Classical Model of Atom or Bohr Model of Atom2.2 Developments Leading to Quantum Mechanical Model of Atom2.3 De-Broglie's Dual Nature of Matter2.4 Heisenberg's Uncertainty PrincipleChapter 3 Introduction to Quantum Mechanics3.1 Necessity of Quantum Mechanics3.2 Schrodinger Wave Equation3.3 Derivation of Time Independent Schrodinger Wave Equation3.4 Physical Significance of Wavefunction (ψ) and Probability Density (ψ²)3.5 Concept of Atomic Orbital3.6 Quantum Mechanical Model of Atom3.7 Eigen Value and Eigen Wavefunction3.8 Normalised, Orthogonal and Orthonormal Wavefunction3.9 Operators3.10 Postulates of Quantum Mechanics3.11 Derivation of Time Independent Schrodinger Wave Equation on The Basis of Postulates of Quantum Mechanics3.12 Steady State Schrödinger Wave EquationChapter 4 Particle in a Box: Quantisation of Translational Energy4.1 Application of Postulates of Quantum Mechanics to Simple System4.2 Operation of Quantum Mechanics4.3 Introduction to Translational Motion of a Particle4.4 Particle in One Dimensional Box: Quantisation of Translational Energy4.5 Particle in Two-dimensional4.6 Particle in Three Dimensional Box4.7 Free ParticleChapter 5 Rigid Rotator and Rotational Spectra5.1 Introduction5.2 Classical Treatment of Rigid Rotator5.3 Quantum Mechanical Treatment: Schrödinger Wave Equation for Rigid Rotator5.4 Wavefunction of Rigid Rotator5.5 Rotational Energy of the Rigid Rotator5.6 Rotational Energy Levels5.7 Rotational Selection Rules5.8 Rotational Spectra of Rigid Diatomic Molecule5.9 Microwave Active Molecules or Types of Molecules Showing Rotational Spectra5.10 Parameters Calculated from Rotational Spectra5.11 Isotopic Effect5.12 Application of Microwave Radiation: Microwave OvenChapter 6 Linear Harmonic Oscillator and Vibrational Spectra6.1 Introduction6.2 Classical Treatment of Linear Harmonic Oscillator6.3 Quantum Mechanical Treatment: Schrödinger Wave Equation for Linear Harmonic Oscillator6.4 Solution of Schrödinger Wave Equation: Vibrational Energy and Wavefunction of The Linear Harmonic Oscillator6.5 Wavefunction Plots for Linear Harmonic Oscillator6.6 Probability Plots for Linear Harmonic Oscillator6.7 Symmetry of The Vibrational Wavefunction6.8 Calculation of Properties of Linear Harmonic Oscillator 6.9 Orthonormal Sets of Wavefunction6.10 Virial Theorem6.11 Vibrational Energy and Zero Point Energy for Linear Harmonic Oscillator6.12 Vibrational Selection Rule6.13 Vibrational Spectra of Linear Harmonic Oscillator6.14 Infrared Active Molecules or Types of Molecules Showing Vibrational SpectraChapter 7 "Hydrogen Atom": Quantisation of Electronic Energy7.1 Necessity of Replacing Bohr Theory7.2 Setting of Schrodinger Equation for Hydrogen Atom7.3 Quantum Numbers7.4 Degenerate and Non-degenerate Orbitals7.5 Degeneracy of Energy Levels7.6 Wavefunction of The Hydrogen Atom7.7 Calculation of Properties of Hydrogen Atom7.8 Magnetic Properties: Angular Momentum and Magnetic Moment7.9 Spin-Orbit Coupling and Term SymbolsChapter 8 Electronic Spectroscopy8.1 Introduction8.2 The Born-Oppenheimer Approximation for Electronic Spectra8.3 Frank Codon Principle8.4 Application of Electronic Spectroscopy to Organic Molecules8.5 Electronic Excited State: Signlet and Triplet8.6 Transition Dipole Moment8.7 Selection Rules8.8 Vibronic Coupling8.9 Consequences of Light Absorption: The Jablonski DiagramChapter 9 Multielectron System and Approximate Methods9.1 Introduction9.2 Pertubation Method9.3 Variation Method9.4 Self-Consistent Field MethodChapter 10 Chemical Bonding10.1 Introduction10.2 Born-Oppenheimer Approximation10.3 Approximate Methods to Solve Schrödinger10.4 Approximation of Linear Combination of Atomic Orbitals: LCAO–MO Treatment10.5 LCAO–MO Treatment of Hydrogen Molecule Ion (H2⁺)10.6 Hydrogen Molecule: Qualitative Treatment10.7 LCAO–MO Treatment of Hydrogen Molecule10.8 Valence Bond Treatment (VBT) of Hydrogen Molecule10.9 Comparison of VBT and MOT10.10 LCAO–MO Treatment of Homonuclear Diatomic Molecules10.11 LCAO–MO Treatment of Heteronuclear Diatomic Molecules10.12 LCAO–MO Treatment of Triatomic MoleculesIndex