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Quantum theory for chemical applications : from basic concepts to advanced topics [electronic resource]
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| 자료유형 | E-Book |
|---|---|
| 개인저자 | Autschbach, J. (Jochen), author. |
| 서명/저자사항 | Quantum theory for chemical applications :from basic concepts to advanced topicsJochen Autschbach.[electronic resource] |
| 발행사항 | New York, NY : Oxford University Press, [2021] |
| 형태사항 | 1 online resource (xxviii, 727 pages) |
| 소장본 주기 | Master record variable field(s) change: 050 |
| ISBN | 9780190920814 0190920815 9780197508350 0197508359 9780197508343 0197508340 |
| 서지주기 | Includes bibliographical references and index |
| 내용주기 | Cover -- Quantum Theory for Chemical Applications: From Basic Concepts to Advanced Topics -- Copyright -- Contents -- Preface -- Quantum Theory for Chemical Applications (QTCA) -- Part I: Basic Theoretical Concepts -- Part II: Atomic, Molecular, and Crystal Orbitals -- Part III: Basic Concepts of Quantum Theory-Continued -- Part IV: Advanced Topics -- End-of-chapter Exercises -- In-chapter Exercises, Boxed-off Material, and Such -- Appendices and Further Reading List -- Prerequisites -- Recommendations -- Abbreviations -- Notation Used in This Book Motivation: Why It Is Important to Know What Quantum Theory Is About -- Part I: Basic Theoretical Concepts -- Chapter 1: Vectors and Functions and Operators -- Exercises -- Chapter 2: Classical Mechanics According to Newton and Hamilton -- Exercises -- Chapter 3: The Quantum Recipe -- 3.1 The Postulates of Quantum Mechanics -- Postulate 1. The wavefunction -- Postulate 2. Operators -- Postulate 3. Commutator relations -- Postulate 4. The Schro?dinger equation -- 3.2 The Quantum Recipe (Position Representation, Stationary States) -- 3.3 Matrix Representations of Quantum Operators 3.4 The Variation Principle -- 3.5 Major Differences between Classical and Quantum Mechanics, and the Heisenberg Uncertainty Relation -- 3.6 Meow! -- Exercises -- Chapter 4: Atomic Units -- Exercises -- Chapter 5: A First Example: The "Particle in a Box" and Quantized Translational Motion -- 5.1 Particle in a Box: One Dimension -- 5.2 Particle in a Box: Two Dimensions -- 5.3 Particle in a Box: Three Dimensions -- 5.4 Application of the 1D PiaB to the Electronic Spectroscopy of Linear ?-Conjugated Molecules -- 5.5 Free Versus Confined Particles and the Tunneling Phenomenon -- 5.6 Quantum Behavior Exercises -- Part II: Atomic, Molecular, and Crystal Orbitals -- Chapter 6: Hydrogen-like Atomic Wavefunctions: A First Sketch -- Exercises -- Chapter 7: Many-electron Systems and the Pauli Principle -- 7.1 Electrostatic Forces and Potential Energies -- 7.2 Separation of Electronic and Nuclear Degrees of Freedom -- 7.3 The Many-electron Hamiltonian -- 7.4 Electron Correlation Versus Hartree Product -- 7.5 The Pauli Principle -- 7.6 Slater Determinants and the Orbital Model -- 7.7 How to Create a Set of Orthonormal Orbitals -- Exercises -- Chapter 8: Self-consistent Field Orbital Methods 8.1 The Energy Expectation Value Calculated with a Slater Determinant -- 8.2 Hartree-Fock Theory -- 8.3 The Self-consistent Field Cycle -- 8.4 Orbital Energies -- 8.5 Spin-restricted Versus Spin-unrestricted Hartree-Fock -- 8.6 Kohn-Sham Density Functional Theory (Very Briefly) -- 8.7 Ab Initio Versus Semiempirical Methods -- Exercises -- Chapter 9: From Atomic Orbitals to Molecular Orbitalsand Chemical Bonds -- 9.1 An Aufbau Procedure for Atomic Orbitals -- 9.2 Molecular Orbitals Formed by Linear Combinations of Basis Functions -- 9.3 Atomic Orbital-like Basis Functions -- 9.4 Non-AO Basis Sets |
| 요약 | "Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"-- |
| 일반주제명 | Quantum theory -- Textbooks. Quantum theory |
| 언어 | 영어 |
| 기타형태 저록 | Print versionAutschbach, J. (Jochen)Quantum theory for chemical applicationsNew York : Oxford University Press, 20209780190920807 |
| 대출바로가기 | https://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=2692656 |
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