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.
1. Introduction - p. xix 2. Chapter 1: The Magic of Quantum Mechanics - p. 1 3. Chapter 2: The Schrödinger Equation - p. 69 4. Chapter 3: Beyond the Schrödinger Equation - p. 123 5. Chapter 4: Exact Solutions – Our Beacons - p. 185 6. Chapter 5: Three Fundamental Approximate Methods - p. 263 7. Chapter 6: A Key Concept of Molecular 3D Structure – Separation of Electronic and Nuclear Motions - p. 305 8. Chapter 7: Motion of Nuclei - p. 397 9. Chapter 8: Orbital Model of Electronic Motion in Atoms and Molecules - p. 457 10. Appendix A: Reminding Matrices and Determinants - p. 589 11. Appendix B: A Few Words on Spaces, Vectors, and Functions - p. 595 12. Appendix C: Group Theory in Spectroscopy - p. 605 13. Appendix D: A Two-State Model - p. 655 14. Appendix E: Dirac Delta Function - p. 659 15. Appendix F: Translation Versus Momentum and Rotation Versus Angular Momentum - p. 665 16. Appendix G: Vector and Scalar Potentials - p. 673 17. Appendix H: Optimal Wave Function for the Hydrogen-Like Atom - p. 683 18. Appendix I: The Virial Theorem - p. 685 19. Appendix J: Space- and Body-Fixed Coordinate Systems - p. 691 20. Appendix K: Orthogonalization - p. 697 21. Appendix L: Diagonalization of a Matrix - p. 703 22. Appendix M: Secular Equation (H−εS)c=0 - p. 705 23. Appendix N: Slater–Condon Rules - p. 707 24. Appendix O: Lagrange Multipliers Method - p. 719 25. Appendix P: Penalty Function Method - p. 725 26. Appendix Q: Molecular Integrals with Gaussian-Type Orbitals 1s - p. 729 27. Appendix R: Singlet and Triplet States for Two Electrons - p. 731 28. Appendix S: The Hydrogen Molecular Ion in the Simplest Atomic Basis Set - p. 735 29. Appendix T: Dipole Moment of a Lone Pair - p. 741 30. Acronyms and Their Explanation - p. 745 31. Author Index - p. 753 32. Subject Index - p. 759 33. Tables - p. 763
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.
1. Introduction - p. xix 2. Chapter 1: The Magic of Quantum Mechanics - p. 1 3. Chapter 2: The Schrödinger Equation - p. 69 4. Chapter 3: Beyond the Schrödinger Equation - p. 123 5. Chapter 4: Exact Solutions – Our Beacons - p. 185 6. Chapter 5: Three Fundamental Approximate Methods - p. 263 7. Chapter 6: A Key Concept of Molecular 3D Structure – Separation of Electronic and Nuclear Motions - p. 305 8. Chapter 7: Motion of Nuclei - p. 397 9. Chapter 8: Orbital Model of Electronic Motion in Atoms and Molecules - p. 457 10. Appendix A: Reminding Matrices and Determinants - p. 589 11. Appendix B: A Few Words on Spaces, Vectors, and Functions - p. 595 12. Appendix C: Group Theory in Spectroscopy - p. 605 13. Appendix D: A Two-State Model - p. 655 14. Appendix E: Dirac Delta Function - p. 659 15. Appendix F: Translation Versus Momentum and Rotation Versus Angular Momentum - p. 665 16. Appendix G: Vector and Scalar Potentials - p. 673 17. Appendix H: Optimal Wave Function for the Hydrogen-Like Atom - p. 683 18. Appendix I: The Virial Theorem - p. 685 19. Appendix J: Space- and Body-Fixed Coordinate Systems - p. 691 20. Appendix K: Orthogonalization - p. 697 21. Appendix L: Diagonalization of a Matrix - p. 703 22. Appendix M: Secular Equation (H−εS)c=0 - p. 705 23. Appendix N: Slater–Condon Rules - p. 707 24. Appendix O: Lagrange Multipliers Method - p. 719 25. Appendix P: Penalty Function Method - p. 725 26. Appendix Q: Molecular Integrals with Gaussian-Type Orbitals 1s - p. 729 27. Appendix R: Singlet and Triplet States for Two Electrons - p. 731 28. Appendix S: The Hydrogen Molecular Ion in the Simplest Atomic Basis Set - p. 735 29. Appendix T: Dipole Moment of a Lone Pair - p. 741 30. Acronyms and Their Explanation - p. 745 31. Author Index - p. 753 32. Subject Index - p. 759 33. Tables - p. 763
