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Chem 322: Physical Chemistry II

This text is an introduction to quantum chemistry, atomic and molecular structure, and spectroscopy. The detailed consequences of quantum theory are examined in the light of the molecular model.

Chemistry

Author: Mary Crawford
Publisher: Knox College
Source: LibreTexts
Language: EN
Category: Basic Sciences

Read online Download PDF (open licence)

Contents· 162 sections

01: Chemical Kinetics
1.01: Reaction Rates
1.02: Reaction Order
1.03: Molecularity of a Reaction
1.04: More Complex Reactions
1.05: The Effect of Temperature on Reaction Rates
1.06: Potential Energy Surfaces
1.07: Theories of Reaction Rates
1.08: Isotope Effects in Chemical Reactions
1.09: Reactions in Solution
1.10: Fast Reactions in Solution
1.11: Oscillating Reactions
1.12: Chemical Kinetics (Exercises)
02: Chemical Kinetics II
2.01: The Rates of Chemical Reactions
2.02: Integrated Rate Laws
2.03: Reactions Approaching Equilibrium
2.04: The Arrhenius Equation
2.05: Reaction Mechanisms
2.06: Examples of Reaction Mechanisms
2.07: Photochemistry
2.08: Enzymes
03: Reaction Dynamics
3.01: Collision Theory
3.02: Diffusion-controlled Reactions
3.03: Transition-state Theory
3.04: The Dynamics of Molecular Collisions
3.05: Electron Transfer in Homogeneous Systems
3.06: Processes at Electrodes
04: Enzyme Kinetics
4.01: General Principles of Catalysis
4.02: The Equations of Enzyme Kinetics
4.03: Chymotrypsin- A Case Study
4.04: Multisubstrate Systems
4.05: Enzyme Inhibition
4.06: Allosteric Interactions
4.07: The Effect of pH on Enzyme Kinetics
4.08: The Effect of Temperature on Enzyme Kinetics
4.09: Exercises
05: Lasers Laser Spectroscopy and Photochemistry
5.01: Electronically Excited Molecules
5.02: Transitions Modeled as Kinetics
5.03: Two-Level Systems Cannot Form Population Inversions
5.04: Population Inversion via Three-Level Systems
5.05: Laser Fundamentals
5.06: The Helium-Neon Laser
5.07: High-Resolution Laser Spectroscopy
5.08: Photochemical Dynamics
06: Nuclear Magnetic Resonance Spectroscopy
6.01: Nuclei Have Intrinsic Spin Angular Momenta
6.02: Magnetic Moments Interact with Magnetic Fields
6.03: Proton NMR Spectrometers Operate at Frequencies Between 60 MHz and 750 MHz
6.04: The Magnetic Field Acting upon Nuclei in Molecules Is Shielded
6.05: Chemical Shifts is Sensitive to Chemical Environment of the Nucleus
6.06: Spin-Spin Coupling Results in Multiplets in NMR Spectra
6.07: Spin-Spin Coupling Between Chemically Equivalent Protons Is Not Observed
6.08: The n1 Rule Applies Only to First-Order Spectra
6.09: Second-Order Spectra Can Be Calculated Exactly Using the Variational Method
07: Molecular Spectroscopy
7.01: The Electromagnetic Spectrum
7.02: Rotational Transitions Accompany Vibrational Transitions
7.03: The Vibration-Rotation Spectrum
7.04: The Pure Rotational Spectrum has Unequal Spacings
7.05: Vibrational Overtones
7.06: Electronic Spectra Contain Electronic Vibrational and Rotational Information
7.07: The Franck-Condon Principle
7.08: Rotational Spectra of Polyatomic Molecules
7.09: Normal Modes in Polyatomic Molecules
7.10: Irreducible Representation of Point Groups
7.11: Time-Dependent Perturbation Theory
7.12: The Selection Rule for the Rigid Rotator
7.13: The Harmonic Oscillator Selection Rule
7.14: Group Theory Determines Infrared Activity
7.15: Molecular Spectroscopy (Exercises)
08: The Schrodinger Equation and a Particle in a Box
8.01: The Schrodinger Equation
8.02: Linear Operators in Quantum Mechanics
8.03: The Schrodinger Equation is an Eigenvalue Problem
8.04: The Quantum Mechanical Free Particle
8.05: Wavefunctions Have a Probabilistic Interpretation
8.06: The Energy of a Particle in a Box is Quantized
8.07: Wavefunctions Must Be Normalized
8.08: The Average Momentum of a Particle in a Box is Zero
8.09: Particle in a Finite Box and Tunneling (optional)
8.10: The Uncertainty Principle Redux - Estimating Uncertainties from Wavefunctions
8.11: A Particle in a Two-Dimensional Box
8.12: A Particle in a Three-Dimensional Box
8.13: The Schrodinger Equation and a Particle in a Box (Exercises)
09: Postulates and Principles of Quantum Mechanics
9.01: The Wavefunction Specifies the State of a System
9.02: Quantum Operators Represent Classical Variables
9.03: Observable Quantities Must Be Eigenvalues of Quantum Mechanical Operators
9.04: The Time-Dependent Schrodinger Equation
9.05: The Eigenfunctions of Operators are Orthogonal
9.06: Heisenburg Uncertainy Principle III - Commuting Operators
9.07: Postulates and Principles of Quantum Mechanics (Exercises)
10: The Harmonic Oscillator and the Rigid Rotor
10.01: A Harmonic Oscillator Obeys Hooke's Law
10.02: The Equation for a Harmonic-Oscillator Model of a Diatomic Molecule Contains the Reduced Mass of the Molecule
10.03: The Harmonic Oscillator is an Approximation
10.04: The Harmonic Oscillator Energy Levels
10.05: The Harmonic Oscillator and Infrared Spectra
10.06: The Harmonic-Oscillator Wavefunctions Involve Hermite Polynomials
10.07: Hermite Polynomials are either Even or Odd Functions
10.08: The Energy Levels of a Rigid Rotor
10.09: The Rigid Rotator is a Model for a Rotating Diatomic Molecule
10.10: The Harmonic Oscillator and the Rigid Rotor (Exercises)
11: The Hydrogen Atom
11.01: The Schrodinger Equation for the Hydrogen Atom Can Be Solved Exactly
11.02: The Wavefunctions of a Rigid Rotator are Called Spherical Harmonics
11.03: The Three Components of Angular Momentum Cannot be Measured Simultaneously with Arbitrary Precision
11.04: Hydrogen Atomic Orbitals Depend upon Three Quantum Numbers
11.05: s Orbitals are Spherically Symmetric
11.06: Orbital Angular Momentum and the p-orbitals
11.07: The Helium Atom Cannot Be Solved Exactly
11.08: The Hydrogen Atom (Exercises)
12: Approximation Methods
12.01: Slater's Rules for Shielding
12.02: The Variational Method
12.03: Linear Variational Method and the Secular Determinant
12.04: Trial Functions Can Be Linear Combinations of Functions with Variational Parameters
12.05: Perturbation Theory Expresses the Solutions in Terms of Solved Problems
12.06: Approximation Methods (Exercises)
13: Multielectron Atoms
13.01: Atomic and Molecular Calculations are Expressed in Atomic Units
13.02: Perturbation Theory and the Variational Method for Helium
13.03: Hartree-Fock Equations are Solved by the Self-Consistent Field Method
13.04: An Electron Has An Intrinsic Spin Angular Momentum
13.05: Wavefunctions must be Antisymmetric to Interchange of any Two Electrons
13.06: Antisymmetric Wave Functions can be Represented by Slater Determinants
13.07: Hartree-Fock Calculations Give Good Agreement with Experimental Data
13.08: Term Symbols Gives Detailed Descriptions of an Electron Configuration
13.09: Multi-electron Considerations - A Closer Look at Helium
13.10: The Allowed Values of J - the Total Angular Momentum Quantum Number
13.11: Hund's Rules Determine the Term Symbols of the Ground Electronic States
13.12: Using Atomic Term Symbols to Describe Atomic Spectra
13.13: Multielectron Atoms (Exercises)
14: Bonding in Polyatomic Molecules
14.01: Hybrid Orbitals Account for Molecular Shape
14.02: Different Hybrid Orbitals Used for Bonding in Water
14.03: Why is BeH Linear and HO Bent
14.04: Photoelectron Spectroscopy
14.05: The (pi)-Electron Approximation of Conjugation
14.06: Butadiene is Stabilized by a Delocalization Energy
15: Computational Quantum Chemistry
15.01: Overview of Quantum Calculations
15.02: Gaussian Basis Sets
15.03: Extended Basis Sets
15.04: Orbital Polarization Terms
15.05: The Ground-State Energy of H
15.06: Quantum Calculations
16: MathChapters
16.01: Complex Numbers
16.02: Probability and Statistics
16.03: Vectors
16.04: Spherical Coordinates
16.05: Determinants
16.06: Matrices
16.07: Numerical Methods
16.08: Partial Differentiation
16.09: Series and Limits
16.10: The Binomial Distribution and Stirling's Appromixation