Nguồn ngoài

Quantum Mechanics in Chemistry

This is a text dealing with the basics of quantum mechanics and electronic structure theory. It provides an introduction to molecular spectroscopy and to the subject of molecular dynamics.

Physical and Theoretical Chemistry Textbook Maps Chemistry

Tác giả: Jack Simons and Jeff Nichols
Nhà xuất bản: University of Utah
Nguồn: LibreTexts
Giấy phép: CC BY-NC-SA
Ngôn ngữ: EN
Danh mục: Khoa học cơ bản

Đọc trực tuyến Tải PDF (nguồn mở)

Mục lục· 153 mục

01: The Basic Tools of Quantum Mechanics
1.01: Operators
1.02: Wavefunctions
1.03: The Schrodinger Equation
1.04: Free-Particle Motion in Two Dimensions
1.05: Particles in Boxes
1.06: One Electron Moving About a Nucleus
1.07: Harmonic Vibrational Motion
1.08: Rotational Motion for a Rigid Diatomic Molecule
1.09: The Physical Relevance of Wavefunctions Operators and Eigenvalues
02: Approximation Methods
2.0E: 2.E: Approximation Methods (Exercises)
2.01: The Variational Method
2.02: Perturbation Theory
03: Nuclear Motion
3.0E: 3.E: Exercises
3.01: The Born-Oppenheimer Separation of Electronic and Nuclear Motions
3.02: Time Scale Separation
Rotation States for Each Electronic Surface
3.04: Rotation and Vibration of Diatomic Molecules
3.05: Separation of Vibration and Rotation
3.06: The Rigid Rotor and Harmonic Oscillator
3.07: The Morse Oscillator
3.08: Rotation of Polyatomic Molecules
3.09: Rotation of Linear Molecules
3.10: Rotation of Non-Linear Molecules
3.11: Chapter Summary
04: Atomic Orbitals
4.01: Shapes of Atomic Orbitals
4.02: Directions of Atomic Orbitals
4.03: Sizes and Energies
05: Molecular Orbitals
5.01: Orbital Interaction Topology
5.02: Orbital Symmetry
5.03: Linear Molecules
5.04: Atoms
06: Quantum Mechanics in Reactions
6.01: Reduction in Symmetry Along Reaction Paths
6.02: Orbital Correlation Diagrams - Origins of the Woodward-Hoffmann Rules
07: Further Characterization of Molecular Orbitals
7.01: The LCAO-MO Expansion and the Orbital-Level Schrödinger Equation
7.02: Determining the Effective Potential
7.03: The Hückel Parameterization
7.04: The Extended Hückel Method
08: Electronic Configurations
8.01: Orbitals Do Not Provide the Complete Picture; Their Occupancy By the N Electrons Must Be Specified
8.02: Even N-Electron Configurations are Not Mother Nature's True Energy States
8.03: Mean-Field Models
8.04: Configuration Interaction (CI) Describes the Correct Electronic States
8.05: Summary
09: Symmetry of Electronic Wavefunctions
9.01: Electronic Configurations
9.02: Antisymmetric Wavefunctions
10: Angular Momentum and Group Symmetries of Electronic Wavefunctions
10.01: Angular Momentum Symmetry and Strategies for Angular Momentum Coupling
10.02: Electron Spin Angular Momentum
10.03: Coupling of Angular Momenta
10.04: Atomic Term Symbols and Wavefunctions
10.05: Atomic Configuration Wavefunctions
10.06: Inversion Symmetry
10.07: Review of Atomic Cases
11: Evaluating the Matrix Elements of N-electron Wavefunctions
11.0S: 11.S: Evaluating the Matrix Elements of N-electron Wavefunctions (Summary)
11.01: Configuration State Functions can Express the Full N-Electron Wavefunction
11.02: The Slater-Condon Rules Give Expressions for the Operator Matrix Elements Among the CSFs
11.03: The Slater-Condon Rules
11.04: Examples of Applying the Slater-Condon Rules
12: Quantum Mechanical Picture of Bond Making and Breaking Reactions
12.01: Concepts of Configuration and State Energies
12.02: Mixing of Covalent and Ionic Configurations
12.03: Various Types of Configuration Mixing
13: Molecular Rotation and Vibration
13.01: Rotational Motions of Rigid Molecules
13.02: Vibrational Motion Within the Harmonic Approximation
13.03: Anharmonicity
14: Time-dependent Quantum Dynamics
14.01: Time-Dependent Vector Potentials
14.02: Time-Dependent Perturbation Theory
14.03: Application to Electromagnetic Perturbations
14.04: The "Long-Wavelength" Approximation
14.05: The Kinetics of Photon Absorption and Emission
15: Spectroscopy
15.01: Rotational Transitions
15.02: Vibration-Rotation Transitions
15.03: Electronic-Vibration-Rotation Transitions
15.04: Time Correlation Function Expressions for Transition Rates
16: Collisions and Scattering
16.01: One Dimensional Scattering
16.02: Multichannel Problems
16.03: Classical Treatment of Nuclear Motion
16.04: Wavepackets
17: Higher Order Corrections to Electronic Structure
17.01: Orbitals, Configurations, and the Mean-Field Potential
17.02: Electron Correlation Requires Moving Beyond a Mean-Field Model
17.03: Moving from Qualitative to Quantitative Models
17.04: Atomic Units
18: Multiconfiguration Wavefunctions
18.01: Optimization of the Energy for a Multiconfiguration Wavefunction
18.02: The Single-Determinant Wavefunction
18.03: The Unrestricted Hartree-Fock Spin Impurity Problem
18.04: Atomic Orbital Basis Sets
18.05: The LCAO-MO Expansion
18.06: The Roothaan Matrix SCF Process
18.07: Observations on Orbitals and Orbital Energies
19: Multi-Determinant Wavefunctions
19.01: Introduction to Multi-Determinant Wavefunctions
19.02: Different Methods
19.03: Strengths and Weaknesses of Various Methods
19.04: Further Details on Implementing Multiconfigurational Methods
20: Response Theory
20.01: Calculations of Properties Other Than the Energy
20.02: Ab Initio, Semi-Empirical, and Empirical Force Field Methods
21: Problem Sets
22: Problems
22.01: The Basic Tools of Quantum Mechanics
22.1.01: i. Review Exercises
22.1.02: ii. Exercises
22.1.03: iii. Problems 1-10
22.1.04: iv. Problems 11-18
22.1.05: v. Review Exercise Solutions
22.1.06: vi. Exercise Solutions
22.02: Simple Molecular Orbital Theory
22.2.01: i. Review Exercises
22.2.02: ii. Exercises
22.2.03: iii. Problems
22.2.04: iv. Review Exercises Solutions
22.2.05: v. Exercise Solution
22.2.06: vi. Problem Solutions
22.03: Electronic Configurations, Term Symbols, and States
22.3.01: i. Review Exercises
22.3.02: ii. Exercises
22.3.03: iii. Problems
22.3.04: iv. Review Exercise Solutions
22.3.05: v. Exercise Solutions
22.3.06: vi. Problem Solutions
22.04: Molecular Rotation and Vibration
22.4.01: i. Exercises
22.4.02: ii. Problems
22.4.03: iii. Exercise Solutions
22.4.04: iv. Problem Solutions
22.05: Time Dependent Processes
22.5.01: i. Exercises
22.5.02: ii. Problems
22.5.03: iii. Exercise Solutions
22.5.04: iv. Problem Solutions
22.06: More Quantitative Aspects of Electronic Structure Calculations
22.6.01: i. Review Execises
22.6.02: i. Review Exercises-
22.6.03: ii. Exercises
22.6.04: iii. Problems
22.6.05: iv. Review Exercise Solutions
22.6.06: v. Exercise Solutions
22.6.07: vi. Problem Solutions