Ideas of Quantum Chemistry

Volume 1: From Quantum Physics to Chemistry

Lucjan Piela

• Publisher: Elsevier
• Year: 2020
• Edition: 3
• eBook ISBN:
  9780444642479
• Topic: Scienze fisiche
• Subtopic: Chimica fisica e teoretica

Ideas of Quantum Chemistry, Volume One: From Quantum Physics to Chemistry shows how quantum mechanics is applied to molecular sciences to provide a theoretical foundation. Organized into digestible sections and written in an accessible style, it answers questions, highlighting the most important conclusions and essential mathematical formulae. Beginning with an introduction to the magic of quantum mechanics, the book goes on to review such key topics as the Schrödinger Equation, exact solutions, and fundamental approximate methods. The crucial concept of molecular shape is then discussed, followed by the motion of nuclei and the orbital model of electronic structure. This updated volume covers the latest developments in the field and can be used either on its own as a detailed introduction to quantum chemistry or in combination with Volume Two to give a complete overview of the field. - Provides fully updated coverage on an extensive range of both foundational and complex topics - Uses an innovative structure to emphasize relationships between topics and help readers tailor their own path through the book - Includes new sections on Time-Energy Uncertainty and Virial Theorem

Table of contents

• Cover image
• Title page
• Table of Contents
• Copyright
• Dedication
• Introduction
• Chapter 1: The Magic of Quantum Mechanics
• Chapter 2: The Schrödinger Equation
• Chapter 3: Beyond the Schrödinger Equation
• Chapter 4: Exact Solutions – Our Beacons
• Chapter 5: Three Fundamental Approximate Methods
• Chapter 6: A Key Concept of Molecular 3D Structure – Separation of Electronic and Nuclear Motions
• Chapter 7: Motion of Nuclei
• Chapter 8: Orbital Model of Electronic Motion in Atoms and Molecules
• Appendix A: Reminding Matrices and Determinants
• Appendix B: A Few Words on Spaces, Vectors, and Functions
• Appendix C: Group Theory in Spectroscopy
• Appendix D: A Two-State Model
• Appendix E: Dirac Delta Function
• Appendix F: Translation Versus Momentum and Rotation Versus Angular Momentum
• Appendix G: Vector and Scalar Potentials
• Appendix H: Optimal Wave Function for the Hydrogen-Like Atom
• Appendix I: The Virial Theorem
• Appendix J: Space- and Body-Fixed Coordinate Systems
• Appendix K: Orthogonalization
• Appendix L: Diagonalization of a Matrix
• Appendix M: Secular Equation (H−εS)c=0
• Appendix N: Slater–Condon Rules
• Appendix O: Lagrange Multipliers Method
• Appendix P: Penalty Function Method
• Appendix Q: Molecular Integrals with Gaussian-Type Orbitals 1s
• Appendix R: Singlet and Triplet States for Two Electrons
• Appendix S: The Hydrogen Molecular Ion in the Simplest Atomic Basis Set
• Appendix T: Dipole Moment of a Lone Pair
• Acronyms and Their Explanation
• Author Index
• Subject Index
• Tables