{"product_id":"a-primer-on-quantum-chemistry-isbn-9781394191147","title":"A Primer on Quantum Chemistry","description":"\u003cb\u003eA Primer on Quantum Chemistry\u003c\/b\u003e \u003cp\u003e\u003cb\u003eA practical and accessible guide to the applications of quantum chemistry\u003c\/b\u003e \u003c\/p\u003e\u003cp\u003eQuantum chemistry, the branch of physical chemistry which applies quantum mechanical principles to the study of chemical systems, has become an integral part of the study of matter. Concerned with understanding quantum effects at the atomic and molecular level, quantum chemistry underlies an immense range of modern technologies.  \u003c\/p\u003e\u003cp\u003e\u003ci\u003eA Primer on Quantum Chemistry\u003c\/i\u003e provides a lucid introduction to the difficult mathematical and conceptual foundations of this essential field. It incorporates Mathematica for operations in algebra and calculus, enabling readers to focus on the physical and chemical principles. It thereby equips students with the tools used by professional scientists in applications of quantum chemistry. \u003c\/p\u003e\u003cp\u003e\u003ci\u003eA Primer on Quantum Chemistry \u003c\/i\u003ereaders will also find: \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003eDetailed treatment of subjects including the Schrödinger equation and many more\u003c\/li\u003e \u003cli\u003eSupplemental online material including problems, solutions, and details of Mathematica computations\u003c\/li\u003e \u003cli\u003eA carefully developed pedagogical approach that streamlines student progress through the subject\u003c\/li\u003e \u003c\/ul\u003e \u003cp\u003e\u003ci\u003eA Primer on Quantum Chemistry \u003c\/i\u003eis a must-own for graduate and advanced undergraduate students in chemistry, physics, and related subjects. \u003c\/p\u003e\u003cp\u003ePreface xi\u003c\/p\u003e \u003cp\u003eAbout the Author xiv\u003c\/p\u003e \u003cp\u003eAbout the Companion Website xvi\u003c\/p\u003e \u003cp\u003e\u003cb\u003eMathematica 1\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e1 The Basic Math Assistant 1\u003c\/p\u003e \u003cp\u003e2 Derivatives and Integrals 2\u003c\/p\u003e \u003cp\u003e3 Differential Equations 4\u003c\/p\u003e \u003cp\u003e4 Symbolic Mathematics 5\u003c\/p\u003e \u003cp\u003e5 External Data 5\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 The Old Quantum Theory 8\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e1.1 Introduction 8\u003c\/p\u003e \u003cp\u003e1.2 Blackbody Radiation 8\u003c\/p\u003e \u003cp\u003e1.3 The Photoelectric Effect 12\u003c\/p\u003e \u003cp\u003e1.4 Line Spectra 13\u003c\/p\u003e \u003cp\u003e1.5 Bohr Theory of the Hydrogen Atom 15\u003c\/p\u003e \u003cp\u003e1.6 Bohr-Sommerfeld Orbits 19\u003c\/p\u003e \u003cp\u003e1.7 The Periodic Structure of the Elements 21\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 The Schrödinger Equation 24\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e2.1 TheWave-Particle Duality 24\u003c\/p\u003e \u003cp\u003e2.2 De Broglie's Hypothesis 26\u003c\/p\u003e \u003cp\u003e2.3 Heuristic Derivation of the Schrödinger Equation 29\u003c\/p\u003e \u003cp\u003e2.4 Operators and Eigenvalues 31\u003c\/p\u003e \u003cp\u003e2.5 TheWavefunction 32\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Quantum Mechanics of Some Simple Systems 33\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e3.1 Particle in a Box 33\u003c\/p\u003e \u003cp\u003e3.2 Free-Electron Model 37\u003c\/p\u003e \u003cp\u003e3.3 Particle in a Ring 39\u003c\/p\u003e \u003cp\u003e3.4 Free Electron Model for Aromatic Molecules 40\u003c\/p\u003e \u003cp\u003e3.5 Particle in a Three-Dimensional Box 41\u003c\/p\u003e \u003cp\u003e3.6 The Free Particle 43\u003c\/p\u003e \u003cp\u003e3.7 Deltafunction Normalization 45\u003c\/p\u003e \u003cp\u003e3.8 Particle in a Deltafunction PotentialWell 47\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Principles of Quantum Mechanics 50\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e4.1 Hermitian Operators 50\u003c\/p\u003e \u003cp\u003e4.2 Eigenvalues and Eigenfunctions 51\u003c\/p\u003e \u003cp\u003e4.3 Expectation Values 52\u003c\/p\u003e \u003cp\u003e4.4 Commutators and Uncertainties 53\u003c\/p\u003e \u003cp\u003e4.5 Postulates of Quantum Mechanics 55\u003c\/p\u003e \u003cp\u003e4.6 Dirac Bra-Ket Notation 57\u003c\/p\u003e \u003cp\u003e4.7 The Variational Method 58\u003c\/p\u003e \u003cp\u003e4.8 Perturbation Theory 60\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 The Harmonic Oscillator 64\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e5.1 Classical Oscillator 64\u003c\/p\u003e \u003cp\u003e5.2 Harmonic Oscillator in Old Quantum Theory 66\u003c\/p\u003e \u003cp\u003e5.3 Quantum Harmonic Oscillator 67\u003c\/p\u003e \u003cp\u003e5.4 Harmonic-Oscillator Eigenfunctions 69\u003c\/p\u003e \u003cp\u003e5.5 Operator Formulation of the Harmonic Oscillator 70\u003c\/p\u003e \u003cp\u003e5.6 Quantum Theory of Radiation 72\u003c\/p\u003e \u003cp\u003e5.7 The Anharmonic Oscillator 74\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Quantum Theory of Angular Momentum 76\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e6.1 Rotation in Two Dimensions 76\u003c\/p\u003e \u003cp\u003e6.2 Spherical Polar Coordinates 78\u003c\/p\u003e \u003cp\u003e6.3 Rotation in Three Dimensions 79\u003c\/p\u003e \u003cp\u003e6.4 Spherical Harmonics 81\u003c\/p\u003e \u003cp\u003e6.5 Electron Spin 83\u003c\/p\u003e \u003cp\u003e6.6 Pauli Spin Algebra 84\u003c\/p\u003e \u003cp\u003e6.7 General Theory of Angular Momentum 85\u003c\/p\u003e \u003cp\u003e6.8 Addition of Angular Momenta 86\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Molecular Vibration and Rotation 88\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e7.1 Molecular Spectroscopy 88\u003c\/p\u003e \u003cp\u003e7.2 Vibration of Diatomic Molecules 88\u003c\/p\u003e \u003cp\u003e7.3 The Morse Potential 90\u003c\/p\u003e \u003cp\u003e7.4 Vibration of Polyatomic Molecules 93\u003c\/p\u003e \u003cp\u003e7.5 Normal Modes of a Triatomic Molecule 94\u003c\/p\u003e \u003cp\u003e7.6 Rotation of Diatomic Molecules 96\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 The Hydrogen Atom 99\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e8.1 Schrödinger Equation for Hydrogenlike Atoms 99\u003c\/p\u003e \u003cp\u003e8.2 Hydrogen Atom Ground State 101\u003c\/p\u003e \u003cp\u003e8.3 Hydrogenic 2s and 3s Orbitals 105\u003c\/p\u003e \u003cp\u003e8.4 Solving the Schrödinger Equation 106\u003c\/p\u003e \u003cp\u003e8.5 ;;- and ;;-Orbitals 108\u003c\/p\u003e \u003cp\u003e8.6 Radial Distribution Functions 110\u003c\/p\u003e \u003cp\u003e8.7 Summary on Atomic Orbitals 111\u003c\/p\u003e \u003cp\u003e8.8 Connection between Hydrogen Atom and Harmonic Oscillator 111\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 The Helium Atom 114\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e9.1 Experimental Energies 114\u003c\/p\u003e \u003cp\u003e9.2 Schrödinger Equation and Simple Variational Calculation 114\u003c\/p\u003e \u003cp\u003e9.3 Improved Computations on the Helium Ground State 117\u003c\/p\u003e \u003cp\u003e9.4 The Hydride Ion H\u003csup\u003e−\u003c\/sup\u003e 119\u003c\/p\u003e \u003cp\u003e9.5 Spinorbitals and the Exclusion Principle 119\u003c\/p\u003e \u003cp\u003e9.6 Excited States of Helium 120\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Atomic Structure and the Periodic Law 123\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e10.1 The Periodic Table 123\u003c\/p\u003e \u003cp\u003e10.2 Slater Determinants 123\u003c\/p\u003e \u003cp\u003e10.3 Self-Consistent Field Theory 126\u003c\/p\u003e \u003cp\u003e10.4 Lithium and Beryllium Atoms 127\u003c\/p\u003e \u003cp\u003e10.5 Aufbau Principles 131\u003c\/p\u003e \u003cp\u003e10.6 Atomic Configurations and Term Symbols 132\u003c\/p\u003e \u003cp\u003e10.7 Periodicity of Atomic Properties 135\u003c\/p\u003e \u003cp\u003e10.8 Relativistic Effects 137\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 The Chemical Bond 140\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e11.1 The Hydrogen Molecule 140\u003c\/p\u003e \u003cp\u003e11.2 Valence Bond Theory 142\u003c\/p\u003e \u003cp\u003e11.3 Hybrid Orbitals and Molecular Geometry 143\u003c\/p\u003e \u003cp\u003e11.4 Hypervalent Compounds 146\u003c\/p\u003e \u003cp\u003e11.5 Boron Hydrides 148\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 Diatomic Molecules 150\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e12.1 The Hydrogen Molecule-Ion 150\u003c\/p\u003e \u003cp\u003e12.2 The LCAO Approximation 153\u003c\/p\u003e \u003cp\u003e12.3 MO Theory of Homonuclear Diatomic Molecules 154\u003c\/p\u003e \u003cp\u003e12.4 Variational Computation of Molecular Orbitals 156\u003c\/p\u003e \u003cp\u003e12.5 Heteronuclear Molecules 158\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 Polyatomic Molecules and Solids 160\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e13.1 Hückel Molecular Orbital Theory 160\u003c\/p\u003e \u003cp\u003e13.2 Conservation of Orbital Symmetry;Woodward-Hoffmann Rules 163\u003c\/p\u003e \u003cp\u003e13.3 Valence-Shell Model 166\u003c\/p\u003e \u003cp\u003e13.4 Transition Metal Complexes 168\u003c\/p\u003e \u003cp\u003e13.5 The Hydrogen Bond 171\u003c\/p\u003e \u003cp\u003e13.6 Proteins and Nucleic Acids 172\u003c\/p\u003e \u003cp\u003e13.7 Band Theory of Metals and Semiconductors 175\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14 Molecular Symmetry and Group Theory 178\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e14.1 The Ammonia Molecule 178\u003c\/p\u003e \u003cp\u003e14.2 Mathematical Theory of Groups 180\u003c\/p\u003e \u003cp\u003e14.3 Group Theory in Quantum Mechanics 181\u003c\/p\u003e \u003cp\u003e14.4 Molecular Orbitals for Ammonia 182\u003c\/p\u003e \u003cp\u003e14.5 Selection Rules 184\u003c\/p\u003e \u003cp\u003e14.6 TheWater Molecule 185\u003c\/p\u003e \u003cp\u003e14.7 Walsh Diagrams 186\u003c\/p\u003e \u003cp\u003e14.8 Molecular Symmetry Groups 187\u003c\/p\u003e \u003cp\u003e14.9 Dipole Moments and Optical Activity 192\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15 The Hartree-Fock Method 194\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e15.1 Hartree Self-Consistent Field Theory 194\u003c\/p\u003e \u003cp\u003e15.2 DeterminantalWavefunctions 197\u003c\/p\u003e \u003cp\u003e15.3 Hartree-Fock Equations 199\u003c\/p\u003e \u003cp\u003e15.4 Hartree-Fock Equations using Second Quantization 203\u003c\/p\u003e \u003cp\u003e15.5 Roothaan Equations 206\u003c\/p\u003e \u003cp\u003e15.6 Atomic Hartree-Fock Results 210\u003c\/p\u003e \u003cp\u003e15.7 Electron Correlation 213\u003c\/p\u003e \u003cp\u003e15.8 Post Hartree-Fock Methods 214\u003c\/p\u003e \u003cp\u003e\u003cb\u003e16 Density Functional Theory 217\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e16.1 Thomas-Fermi Model 217\u003c\/p\u003e \u003cp\u003e16.2 The Hohenberg-Kohn Theorems 221\u003c\/p\u003e \u003cp\u003e16.3 Density Functionals 222\u003c\/p\u003e \u003cp\u003e16.4 Slater's X-Alpha Method 223\u003c\/p\u003e \u003cp\u003e16.5 The Kohn-Sham Equations 224\u003c\/p\u003e \u003cp\u003e16.6 Chemical Potential 225\u003c\/p\u003e \u003cp\u003e\u003cb\u003e17 Metaphysical Aspects of the Quantum Theory 227\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e17.1 Introduction 227\u003c\/p\u003e \u003cp\u003e17.2 The Copenhagen Interpretation 228\u003c\/p\u003e \u003cp\u003e17.3 Superposition 229\u003c\/p\u003e \u003cp\u003e17.4 Schrödinger's Cat 230\u003c\/p\u003e \u003cp\u003e17.5 The Einstein-Podolsky-Rosen Experiment 231\u003c\/p\u003e \u003cp\u003e17.6 Bell's Theorem 234\u003c\/p\u003e \u003cp\u003e17.7 Conclusion 236\u003c\/p\u003e \u003cp\u003e\u003cb\u003e18 Quantum Computers 238\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e18.1 Prospects of Quantum Computation 238\u003c\/p\u003e \u003cp\u003e18.2 Qubits 239\u003c\/p\u003e \u003cp\u003e18.3 Quantum Gates and Circuits 240\u003c\/p\u003e \u003cp\u003e18.4 Simulation of a Stern-Gerlach Experiment 246\u003c\/p\u003e \u003cp\u003e18.5 Quantum Fourier Transform 247\u003c\/p\u003e \u003cp\u003e18.6 Phase Estimation Algorithm 250\u003c\/p\u003e \u003cp\u003e18.7 Many-Electron Systems 252\u003c\/p\u003e \u003cp\u003e18.8 Atomic and Molecular Hamiltonians 253\u003c\/p\u003e \u003cp\u003e18.9 Time-Evolution of a Quantum System 256\u003c\/p\u003e \u003cp\u003e18.10 Trotter Expansions 257\u003c\/p\u003e \u003cp\u003e18.11 Simulations of Molecular Structure 258\u003c\/p\u003e \u003cp\u003eBibliography 260\u003c\/p\u003e \u003cp\u003eIndex 261\u003c\/p\u003e  \u003cp\u003e\u003cb\u003eS. M. Blinder, PhD, \u003c\/b\u003eis Professor Emeritus of Chemistry and Physics at the University of Michigan, Ann Arbor, USA, and a senior scientist with Wolfram Research in Champaign, Illinois. He has published extensively on quantum chemistry and related fields.   \u003c\/p\u003e\u003cp\u003e\u003cb\u003eA practical and accessible guide to the applications of quantum chemistry\u003c\/b\u003e \u003c\/p\u003e\u003cp\u003eQuantum chemistry, the branch of physical chemistry which applies quantum mechanical principles to the study of chemical systems, has become an integral part of the study of matter. Concerned with understanding quantum effects at the atomic and molecular level, quantum chemistry underlies an immense range of modern technologies.  \u003c\/p\u003e\u003cp\u003e\u003ci\u003eA Primer on Quantum Chemistry\u003c\/i\u003e provides a lucid introduction to the difficult mathematical and conceptual foundations of this essential field. It incorporates Mathematica for operations in algebra and calculus, enabling readers to focus on the physical and chemical principles. It thereby equips students with the tools used by professional scientists in applications of quantum chemistry. \u003c\/p\u003e\u003cp\u003e\u003ci\u003eA Primer on Quantum Chemistry \u003c\/i\u003ereaders will also find: \u003c\/p\u003e\u003cul\u003e\n\u003cli\u003eDetailed treatment of subjects including the Schrödinger equation and many more\u003c\/li\u003e \u003cli\u003eSupplemental online material including problems, solutions, and details of Mathematica computations\u003c\/li\u003e \u003cli\u003eA carefully developed pedagogical approach that streamlines student progress through the subject\u003c\/li\u003e \u003c\/ul\u003e \u003cp\u003e\u003ci\u003eA Primer on Quantum Chemistry \u003c\/i\u003eis a must-own for graduate and advanced undergraduate students in chemistry, physics, and related subjects.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47988643266789,"sku":"NP9781394191147","price":85.0,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9781394191147.jpg?v=1761781089","url":"https:\/\/k12savings.com\/products\/a-primer-on-quantum-chemistry-isbn-9781394191147","provider":"K12savings","version":"1.0","type":"link"}