Gupta, V. P. 1942- creator author. text bibliography Electronic books. enk 2016 2016 monographic eng

electronic resource

1 online resource 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, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules. Front Cover; Principles and Applications of Quantum Chemistry; Copyright; Dedication; Contents; 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 Schr�odinger Wave Equation; 1.5.1 Time-Independent Schr�odinger Wave Equation; 1.5.2 Schr�odinger Equation in Three-Dimensions; 1.6 Operators-General Properties, Eigenvalues, and Expectation Values; 1.6.1 Some Operators in Quantum Mechanics. 1.13 Approximate Methods of Solution of Schr�odinger Equation1.13.1 Perturbation Theory; 1.13.2 Variation Method; 1.14 Molecular Symmetry; 1.14.1 Symmetry Elements; 1.14.2 Symmetry Point Groups; 1.14.3 Classification of Point Groups; 1.14.4 Representation of Point Groups and Character Tables; 1.14.4.1 Symmetry of Normal Vibrations of Water Molecule; 1.14.4.2 Symmetry of Electronic Orbitals of Water Molecule; 1.14.5 Symmetry Properties of Eigenfunctions of Hamiltonian; Further Reading; 2 -- Many-Electron Atoms and Self-consistent Fields; 2.1 Wavefunction of Many-Electron Atoms. 2.2 Slater Determinants for Wavefunctions2.3 Central Field Approximation; 2.4 Self-consistent Field (SCF) Approximation-Hartree Theory; 2.4.1 Hartree-Fock Method; 2.4.1.1 Generalization of the HF method to a many-electron atom; 2.4.2 Interpretation of the Eigenvalues of the Fock Operator; 2.5 Electronic Configuration and Electronic States; 2.6 Restricted and Unrestricted Wavefunctions; References; Further Reading; 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)3.4.1 Molecular Orbital Treatment of H2+ Molecule; 3.4.2 LCAO-MO Theory for Hydrogen Molecule; 3.4.2.1 Shortcoming of MO Wavefunctions; 3.5 VB Theory for Hydrogen Molecule-Heitler-London Model; 3.5.1 Shortcoming of VB Theory; 3.6 One-Electron Density Function and Charge Distribution in Hydrogen Molecule; 3.7 Formation of Molecular Quantum Numbers for Diatomic Molecules; 3.7.1 Scripts Giving Information on the Wavefunction Symmetry; 3.8 HF Theory of Molecules; 3.8.1 HF Formalism; 3.8.2 Roothan Formalism. V.P. Gupta. Quantum chemistry SCIENCE Chemistry Physical & Theoretical Quantum chemistry QD462 541.28 (OCoLC)919014656 9780128035016 0128035013 http://www.sciencedirect.com/science/book/9780128034781 http://www.sciencedirect.com/science/book/9780128034781 N$T 151019 20190328114813.0 ocn925478442 eng