05585cam a2200493Ii 4500 ocn925478442 OCoLC 20190328114813.0 m o d cr cnu|||unuuu 151019t20162016enk ob 000 0 eng d N$T eng rda pn N$T N$T IDEBK OCLCF CDX YDXCP EBLCP OPELS CUS IDB VGM OCLCQ U3W MERUC D6H OCLCQ (S 926060532 928772001 932329957 9780128035016 (electronic bk.) 0128035013 (electronic bk.) 9780128034781 0128034785 (OCoLC)925478442 (OCoLC)926060532 (OCoLC)928772001 (OCoLC)932329957 QD462 SCI 013050 bisacsh 541.28 23 Gupta, V. P., 1942- author. Principles and applications of quantum chemistry / [electronic resource] V.P. Gupta. London, UK : Academic Press is an imprint of Elsevier, 2016. �2016 1 online resource text txt rdacontent computer c rdamedia online resource cr rdacarrier Online resource; title from PDF title page (EBSCO, viewed October 20, 2015). 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. 880-01 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. 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. Quantum chemistry. SCIENCE Chemistry Physical & Theoretical. bisacsh Quantum chemistry. fast (OCoLC)fst01085086 Electronic books. Print version: 0128034785 9780128034781 (OCoLC)919014656 ScienceDirect http://www.sciencedirect.com/science/book/9780128034781 505-01/(S 1.6.2 Properties of Operators1.6.2.1 Commutation Properties of Linear and Angular Momentum Operators; 1.7 Postulates of Quantum Mechanics; 1.8 Hydrogen Atom; 1.8.1 Solution of Schr�odinger Equation for Hydrogen-Like Atoms; 1.8.1.1 Solution of the (Sz (BEquations; 1.8.1.2 Solution of the (Sk (BEquations; 1.8.1.3 Solution of the Radial Equation; 1.8.2 The Charge-Cloud Interpretation of (S\(B; 1.8.3 Normal State of the Hydrogen Atom; 1.9 Atomic Orbitals; 1.10 Electron Spin; 1.10.1 Spin Orbitals; 1.11 Linear Vector Space and Matrix Representation; 1.11.1 Dirac's Ket and Bra Notations; 1.12 Atomic Units. 247194 247194