Quantum theory for chemical applications from basic concepts to advanced topics / Jochen Autschbach.

Format:

Book

Author/Creator:

Autschbach, J. (Jochen), author.

Language:

English

Subjects (All):

Quantum theory--Textbooks.

Quantum theory.

Genre:

Electronic books.

Textbooks.

Physical Description:

1 online resource (xxviii, 727 pages)

Place of Publication:

New York, NY Oxford University Press [2021]

System Details:

text file

Summary:

"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"-- Provided by publisher

Contents:

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

Chapter 1: Vectors and Functions and Operators

Exercises

Chapter 2: Classical Mechanics According to Newton and Hamilton

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 Schrödinger 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!

Chapter 4: Atomic Units

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 ˇ-Conjugated Molecules

5.5 Free Versus Confined Particles and the Tunneling Phenomenon

5.6 Quantum Behavior

Exercises

Chapter 6: Hydrogen-like Atomic Wavefunctions: A First Sketch

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

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

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

Notes:

Includes bibliographical references and index.

Description based on online resource; title from digital title page (viewed on March 15, 2021).

Other Format:

Print version Autschbach, J. (Jochen) Quantum theory for chemical applications

ISBN:

9780190920814

0190920815

9780197508350

0197508359

9780197508343

0197508340

OCLC:

1159629734

Access Restriction:

Restricted for use by site license.