: Quantum Chemistry and Molecular Spectroscopy (SI Unit), 5e, Volume 4

Title
Contents
1. Wave Mechanics, Energy Quantization and Atomic Structure
	1.1 Towards Quantum Theory
	1.2 Towards the Wave Nature of the Electron
	1.3 Schrödinger Wave Theory
	1.4 Quantization of Translational Energy
	1.5 Quantization of Vibrational Energy
	1.6 Quantization of Rotational Energy of Diatomic Molecules
	1.7 Quantization of Electronic Energy: The Hydrogen Atom
	1.8 Pictorial Representations of Wave Functions and Probability Density Distributions for Hydrogen-Like Species
	1.9 Angular Momentum and the Magnetic Moment
	1.10 Zeeman and Anomalous Zeeman Effects
	1.11 Many-Electron atoms
	1.12 The Indistinguishability of Electrons and the Pauli Exclusion Principle
	1.13 Atomic Term Symbols
	1.14 H und’s Rule
	1.15 The Aufbau Principle and The Electronic Configurations of Atoms
		Annexure I Derivation of de Broglie Relation for a Photon
		Annexure II Solutions of Schrödinger Equation for a Harmonic Oscillator
		Annexure III Operators for the Components of Angular Momentum
		Annexure IV Commutators of Angular Momentum Operators
		Annexure V Transformation of Laplacian Operator from Cartesian Coordinates to Spherical Polar Coordinates
		Annexure VI Splitting of Schrödinger Equation of Hydrogen Atom
		Annexure VII Atomic Units
		Annexure VIII �The Ladder-Operator Method Applied to Angular Momentum
		Annexure IX E lectronic Transitions in Hydrogen Atom including Spin-Orbit Coupling
		Annexure X First-Order Perturbation Theory
		Annexure XI Proof of Variational Theorem
		Annexure XII The Variational Method
2. The ories of Covalent Bond
	2.1 I ntroduction
	2.2 E xpression of Schrödinger Equation
	2.3 Born-Oppenheimer Approximation
	2.4 Two Approaches For Approximate Solution of Schrödinger Equation
	2.5 L CAO-MO Treatment of H+2
	2.6 L CAO-MO Treatment of a Hydrogen Molecule
	2.7 Valence-Bond Treatment of a Hydrogen Molecule
	2.8 Comparison Between MO and VB Treatments of a Hydrogen Molecule
	2.9 Mo Treatment of Homonuclear Diatomic Molecules
	2.10 Molecular Term Symbols
	2.11 H eteronuclear Diatomic Molecules
	2.12 United-Atom Concept and the Correlation Diagrams
	2.13 H ybrid Orbitals
	2.14 Triatomic Molecules
	2.15 Correlation of the Orbitals for Bent and Linear AH2 Molecules
	2.16 Conjugated Organic Molecules
	Annexure I L ocalized Molecular Orbitals of CO and N2 Molecules
	Annexure II �E valuation of Integrals J, K and S in the LCAO-MO Treatment of H+2
	Annexure III Conventional Representation of Sp3 Hybrid Orbitals
3. Electrical and Magnetic Properties of Molecules
	3.1 I ntroduction
	3.2 E lectric Dipole Moment
	3.3 E ffect of A Dielectric on the Electrostatic Field of a Parallel Plate Capacitor
	3.4 Clausius-Mosottii Equation
	3.5 Debye Equation
	3.6 E xperimental Method to Determine a and P
	3.7 Variation of Molar Polarization with the Frequency of Electric Field
	3.8 L orentz-Lorenz Equation
	3.9 Union of the Debye and the Lorentz-Lorenz Equations
	3.10 I onic Character of Diatomic Molecules
	3.11 Bond Moments
	3.12 Group Moments
	3.13 Applications of Dipole Moments
	3.14 Magnetic Field in a Substance
	3.15 Molecular Interpretation of Diamagnetism and Paramagnetism
	3.16 Total Molar Magnetic Susceptibility
	3.17 Calculation of the Number of Unpaired Electrons
	3.18 Gouy Balance Method to Measure Magnetic Susceptibility
	Annexure I E lectrostatic and Magnetic Fields
	Annexure II E xpression of Orientation Polarizability
4. Molecular Spectroscopy
	4.1 I ntroduction
	4.2 Nuclear Magnetic Resonance Spectroscopy
	4.3 E lectron Spin Resonance Spectroscopy
	4.4 Rotational Spectra of Diatomic Molecules
	4.5 Vibrational Spectra of Diatomic Molecules
	4.6 Vibration-Rotation Spectra of Diatomic Molecules
	4.7 Vibration Spectra of Polyatomic Molecules
	4.8 Raman Spectra
	4.9 E lectronic Spectra of Diatomic Molecules
		Annexure A Qualitative Study of Quantum Mechanical Treatment of Spin Transitions in AX, A2 and AX2 Systems
5. Molecular Symmetry and Its Aplications
	5.1 Symmetry Elements and Associated Symmetry Operations
	5.2 Classification of Molecules Based on Symmetry Elements
	5.3 Matrix Representations of Geometrical Operations
	5.4 Definition of a Group
	5.5 Group consisting of Symmetry Operations on a Molecule
	5.6 Classes of Symmetry Operations
	5.7 A Few Representations of Symmetry Operations of a Point Group
	5.8 Reducible and Irreducible Representations
	5.9 Characters of Matrices
	5.10 The Great Orthogonality Theorem
	5.11 Characteristics of Irreducible Representations
	5.12 W orked out Examples of Irreducible Representations of a Group
	5.13 Resolution of a Reducible Representation in Terms of Irreducible Representations
	5.14 Description of a Character Table
	5.15 Description of Mulliken Symbols
	5.16 Reducible Representation Based on Translational Vectors and its Resolution Into Irreducible Representations–Revisited
	5.17 The Projection Operator
	5.18 W orked out Examples of Salc’s and Mo’s
	5.19 P-Molecular Orbitals of A Carbocyclic System
	5.20 Formation of Hybrid Orbitals
	5.21 Predicting Zero Value of an Integral
	5.22 I rreducible Representations of Vibrational Motions
	5.23 Predicting Probability of a Spectral Transition
	5.24 Correlation Diagrams For a D2 Ion in an Octahedral and Tetrahedral Environments
		Annexure Some Commonly Used Character Tables
Appendix I Units and Conversion Factors
Appendix II Some Mathematical Expression and Greek Alphabets
Index