
Principles and Applications of Quantum Chemistry
- 1st Edition - October 22, 2015
- Imprint: Academic Press
- Author: V.P. Gupta
- Language: English
- Paperback ISBN:9 7 8 - 0 - 1 2 - 8 0 3 4 7 8 - 1
- eBook ISBN:9 7 8 - 0 - 1 2 - 8 0 3 5 0 1 - 6
Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed… Read more
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- Simplified mathematical content and derivations for reader understanding
- Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT)
- Accessible level for students and researchers interested in the use of quantum chemistry tools
High-level students and researchers in chemistry, material science, biochemistry, chemical engineering
Dedication
List of Figures
List of Tables
Biography
Preface
Acknowledgment
1. Basic Principles of Quantum Chemistry
- 1.1. Introduction
- 1.2. Particle–Wave Duality
- 1.3. Matrix Mechanics and Wave Mechanics
- 1.4. Relativistic Quantum Mechanics
- 1.5. Schrödinger Wave Equation
- 1.6. Operators—General Properties, Eigenvalues, and Expectation Values
- 1.7. Postulates of Quantum Mechanics
- 1.8. Hydrogen Atom
- 1.9. Atomic Orbitals
- 1.10. Electron Spin
- 1.11. Linear Vector Space and Matrix Representation
- 1.12. Atomic Units
- 1.13. Approximate Methods of Solution of Schrödinger Equation
- 1.14. Molecular Symmetry
2. Many-Electron Atoms and Self-consistent Fields
- 2.1. Wavefunction of Many-Electron Atoms
- 2.2. Slater Determinants for Wavefunctions
- 2.3. Central Field Approximation
- 2.4. Self-consistent Field (SCF) Approximation—Hartree Theory
- 2.5. Electronic Configuration and Electronic States
- 2.6. Restricted and Unrestricted Wavefunctions
3. Self-consistent Field Molecular Orbital Theory
- 3.1. Introduction
- 3.2. Born–Oppenheimer Approximation
- 3.3. Chemical Bonding and Structure of Molecules
- 3.4. Molecular Orbitals as Linear Contribution of Atomic Orbitals (LCAO)
- 3.5. VB Theory for Hydrogen Molecule—Heitler–London Model
- 3.6. One-Electron Density Function and Charge Distribution in Hydrogen Molecule
- 3.7. Formation of Molecular Quantum Numbers for Diatomic Molecules
- 3.8. HF Theory of Molecules
- 3.9. Closed-Shell and Open-Shell Molecules
- 3.10. Atomic Orbitals—Their Types and Properties
- 3.11. Classification of Basis Sets
- 3.12. Quality of HF Results
- 3.13. Beyond HF Theory
4. Approximate Molecular Orbital Theories
- 4.1. Introduction
- 4.2. Semiempirical Methods
- 4.3. Semiempirical Methods for Planar-Conjugated Systems
- 4.4. Comparative Study of the Performance of Semiempirical Methods
5. Density Functional Theory (DFT) and Time Dependent DFT (TDDFT)
- 5.1. Introduction
- 5.2. Theoretical Motivation—Thomas–Fermi Model
- 5.3. Formalism of the DFT
- 5.4. Kohn–Sham Equations
- 5.5. LCAO Ansatz in the KS Equations
- 5.6. Comparison between HF and DFT
- 5.7. Exchange–Correlation Functional
- 5.8. Applications and Performance of DFT
- 5.9. Challenges for DFT
- 5.10. Time-Dependent DFT
- 5.11. Approximate Exchange–Correlation Functionals for TDDFT
- 5.12. Advantages of TDDFT
6. Electron Density Analysis and Electrostatic Potential
- 6.1. Electron Density Distribution
- 6.2. Population Analysis
- 6.3. Electrostatic Potential
- 6.4. Analysis of Bonding and Interactions in Molecules
- 6.5. Electrostatic Potential-Derived Charges
7. Molecular Geometry Predictions
- 7.1. Introduction
- 7.2. Potential Energy Surface
- 7.3. Conical Intersections and Avoided Crossings
- 7.4. Evaluation of Energy Gradients
- 7.5. Optimization Methods and Algorithms
- 7.6. Practical Aspects of Optimization
- 7.7. Illustrative Examples
8. Vibrational Frequencies and Intensities
- 8.1. Introduction
- 8.2. Quantum Mechanical Model for Diatomic Vibrator–Rotator
- 8.3. Vibrations of Polyatomic Molecules
- 8.4. Quantum Chemical Determination of Force Field
- 8.5. Scaling Procedures
- 8.6. Vibrational Analysis and Thermodynamic Parameters
- 8.7. Anharmonic Polyatomic Oscillator—Anharmonicity and Vibrational Parameter
- 8.8. Illustration—Anharmonic Vibrational Analysis of Ketene
9. Interaction of Radiation and Matter and Electronic Spectra
- 9.1. Introduction
- 9.2. Time-Dependent Perturbation Theory
- 9.3. Interaction of Radiation with Matter—Semiclassical Theory
- 9.4. Lasers
- 9.5. Magnetic Dipole and Electrical Quadrupole Transitions
- 9.6. Selection Rules
- 9.7. Electronic Spectra and Vibronic Transitions in Molecules
- 9.8. Franck–Condon Principle and Intensity Distribution in Electronic Bands
- 9.9. Oscillator Strength and Intensity of Absorption Bands
- 9.10. Electronic Spectra of Polyatomic Molecules
- 9.11. Electronic Transitions and Absorption Bands
- 9.12. Theoretical Studies on Valence States
- 9.13. Rydberg States
- 9.14. Studies of Core Electrons
10. Energy and Force Concepts in Chemical Bonding
- 10.1. Introduction
- 10.2. Virial Theorem
- 10.3. Hellmann–Feynman Theorem
- 10.4. Hellmann-Feynman Electrostatic Theorem
- 10.5. Forces in a Diatomic Molecule and Physical Picture of Chemical Bond
- 10.6. Charge Density Maps
11. Topological Analysis of Electron Density—Quantum Theory of Atoms in Molecules
- 11.1. Introduction
- 11.2. Topological Analysis of Electron Density
- 11.3. Hessian Matrix and Laplacian of Density
- 11.4. Critical Points
- 11.5. Molecular Structure and Chemical Bond
- 11.6. Energy of Atom in Molecule
- 11.7. Applications
12. Characterization of Chemical Reactions
- 12.1. Introduction
- 12.2. Types of Chemical Reaction Mechanisms
- 12.3. Thermodynamic Requirements for Reactions
- 12.4. Kinetic Requirements for Reaction
- 12.5. Potential Energy Surfaces and Related Concept
- 12.6. Stationary Points and Their Characteristics
- 12.7. Determination of Potential Energy Surfaces
- 12.8. Potential Energy Surfaces in Molecular Mechanics
- 12.9. Prediction of Activation Barrier
- 12.10. Heats and Free Energies of Formation and Reaction
- 12.11. Reaction Pathways and Intrinsic Reaction Coordinates
- 12.12. Photodissociation of Molecules and Bond Dissociation Energies
- 12.13. Chemical Reactivity and Its Indicators
- 12.14. Electronegativity and Group Electronegativity
- 12.15. Chemical Reactivity Indices and Their Mathematical Formulation
Index
- Edition: 1
- Published: October 22, 2015
- Imprint: Academic Press
- Language: English
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