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Basic Quantum Mechanics

1.1. The “Fall” of Classical Physics

1.2. Bohr’s Atomic Theory

2.2. How to normalize a wavefunction

2.3. Postulates II and II

3.1. The Hamiltonian

3.3. The Average Value Theorem

3.4. The Heisenberg Uncertainty Principle

4.1. The 1D Particle in a Box Problem

5.2. Spectroscopy (An Introduction)

Quantum Mechanics of Atoms
and Molecules

6. Hydrogenic Systems

6.1. Hydrogenic systems

6.2. Discussion of the Wavefunctions

6.3. Spin of the electron

6.4. Summary: the Complete Hydrogenic Wavefunction

7. Multi-electron atoms

7.1. Two Electron Atoms: Helium

7.2. The Pauli Exclusion Principle

7.3. Many Electron Atoms

7.3.1. The Total Hamiltonian

8. Diatomic Molecules and the Born
Oppenheimer Approximation

8.1. Molecular Energy

8.1.1. The Hamiltonian

8.1.2. The Born—Oppenheimer Approximation

8.2. Molecular Vibrations

8.2.1. The Morse Oscillator

8.2.2. Vibrational Spectroscopy

9. Molecular Orbital Theory and
Symmetry

9.1. Molecular Orbital Theory

9.2. Symmetry

10. Molecular Orbital Diagrams

10.1. LCAO–Linear Combinations of Atomic Orbitals

10.1.1. Classiﬁcation of Molecular Orbitals

10.2. The Hydrogen Molecule

10.3. Molecular Orbital Diagrams

10.4. The Complete Molecular Hamiltonian and Wavefunc-
tion

11. An Aside: Light Scattering–Why
the Sky is Blue

11.2. The Blue Sky

11.2.1. Sunsets

11.2.2. White Clouds

12. Rudiments of Statistical
Mechanics

12.1. Statistics and Entropy

12.1.1. Combinations and Permutations

12.2. Fluctuations

13. The Boltzmann Distribution

13.1. Partition Functions

13.1.1. Relation between the Q and W

13.2. The Molecular Partition Function

14. Statistical Thermodynamics

15.1. Properties of Partial Derivatives

15.1.1. Summary of Relations

15.2. Deﬁnitions

15.2.1. Types of Systems

15.2.2. System Parameters

15.3. Work and Heat

15.3.1. Generalized Forces and Displacements

15.3.2. PV work

16. Maximum Work and Reversible
changes

16.2. Heat Capacity

16.3. Equations of State

16.3.1. Example 1: The Ideal Gas Law

16.3.2. Example 2: The van der Waals Equation of State

16.3.3. Other Equations of State

17. The Zeroth and First Laws of
Thermodynamics

17.1. Temperature and the Zeroth Law of Thermodynamics

17.2. The First Law of Thermodynamics

17.2.1. The internal energy state function

18. The Second and Third Laws of
Thermodynamics

18.1. Entropy and the Second Law of Thermodynamics

18.1.1. Statements of the Second Law

18.2. The Third Law of Thermodynamics

18.2.1. The Third Law

18.2.2. Debye’s Law

18.3. Times Arrow

Basics of Thermodynamics

19. Auxillary Functions and Maxwell
Relations

19.1. The Other Important State Functions of Thermody-
namics

19.2. Enthalpy

19.2.1. Heuristic deﬁnition:

19.3. Helmholtz Free Energy

19.3.1. Heuristic deﬁnition:

19.4. Gibbs Free Energy

19.4.1. Heuristic deﬁnition:

19.5. Heat Capacity of Gases

19.5.1. The Relationship Between CP and CV

19.6. The Maxwell Relations

20. Chemical Potential

20.1. Spontaneity of processes

20.2. Chemical potential

20.3. Activity and the Activity coeﬃcient

20.3.1. Reference States

20.3.2. Activity and the Chemical Potential

21. Equilibrium

21.0.3. Equilibrium constants in terms of KC

21.0.4. The Partition Coeﬃcient

22. Chemical Reactions

22.1. Heats of Reactions

22.1.1. Heats of Formation

22.1.2. Temperature dependence of the heat of reaction

22.2. Reversible reactions

22.3. Temperature Dependence of Ka

22.4. Extent of Reaction

23. Ionics

23.1. Ionic Activities

23.1.1. Ionic activity coeﬃcients

23.2. Theory of Electrolytic Solutions

23.3. Ion Mobility

23.3.1. Ion mobility

24. Thermodynamics of Solvation

24.1. The Born Model

24.1.1. Free Energy of Solvation for the Born Model

24.1.2. Ion Transfer Between Phases

24.1.3. Enthalpy and Entropy of Solvation

24.2. Corrections to the Born Model

25. Key Equations for Exam 4

Quantum Mechanics and
Dynamics

26. Particle in a 3D Box

26.1. Particle in a Box

26.2. The 3D Particle in a Box Problem

27. Operators

27.1. Operator Algebra

27.2. Orthogonality, Completeness, and the Superposition
Principle

28. Angular Momentum

28.1. Classical Theory of Angular Momentum

28.2. Quantum theory of Angular Momentum

28.3. Particle on a Ring

28.4. General Theory of Angular Momentum

28.5. Quantum Properties of Angular Momentum

28.5.1. The rigid rotor

29.1. Spin Angular Momentum

29.2. Addition of Angular Momentum

29.2.1. The Addition of Angular Momentum: General Theory

29.2.2. An Example: Two Electrons

29.2.3. Term Symbols

29.2.4. Spin Orbit Coupling

30.1. Perturbation Theory

30.2. Variational method

31. The Two Level System and
Quantum Dynamics

31.1. The Two Level System

31.2. Quantum Dynamics

Symmetry and Spectroscopy

32.1. Symmetry Operators

32.2. Mathematical Groups

32.2.1. Example: The C2v Group

32.3. Symmetry of Functions

32.3.1. Direct Products

32.4. Symmetry Breaking and Crystal Field Splitting

33.1. Molecular Vibrations

33.1.1. Normal Modes

33.1.2. Normal Modes and Group Theory

34. Vibrational Spectroscopy and
Group Theory

34.1. IR Spectroscopy

34.2. Raman Spectroscopy

35.1. Relaxing the rigid rotor

35.2. Rotational Spectroscopy

35.3. Rotation of Polyatomic Molecules

36. Electronic Spectroscopy of
Molecules

36.1. The Structure of the Electronic State

36.1.1. Absorption Spectra

36.1.2. Emission Spectra

36.1.3. Fluorescence Spectra

36.2. Franck—Condon activity

36.2.1. The Franck—Condon principle

37.1. The Fourier transformation

Kinetics and Gases

38.1. kinetic theory of gases

38.2. Molecular Collisions

39.1. Rate Laws

39.2. Determination of Rate Laws

39.2.1. Diﬀerential methods based on the rate law

39.2.2. Integrated rate laws

40. Temperature and Chemical
Kinetics

40.1. Temperature Eﬀects on Rate Constants

40.1.1. Temperature corrections to the Arrhenious parameters

40.2. Theory of Reaction Rates

40.3. Multistep Reactions

40.4. Chain Reactions

41. Gases and the Virial Series

41.1. Equations of State

41.2. The Virial Series

41.2.1. Relation to the van der Waals Equation of State

41.2.2. The Boyle Temperature

41.2.3. The Virial Series in Pressure

41.2.4. Estimation of Virial Coeﬃcients

42. Behavior of Gases

42.1. P,V and T behavior

42.1.1. α and κT for an ideal gas

42.1.2. α and κT for liquids and solids

42.2. Heat Capacity of Gases Revisited

42.2.1. The Relationship Between CP and CV

42.3. Expansion of Gases

42.3.1. Isothermal and Adiabatic expansions

42.3.2. Heat capacity CV for adiabatic expansions

42.3.3. When P is the more convenient variable

42.3.4. Joule expansion

42.3.5. Joule-Thomson expansion

43. Entropy of Gases

43.1. Calculation of Entropy

43.1.1. Entropy of Real Gases

44. Critical Phenomena

44.1. Critical Behavior of ﬂuids

44.1.1. Gas Laws in the Critical Region

44.1.2. Gas Constants from Critical Data

44.2. The Law of Corresponding States

44.3. Phase Equilibrium

44.3.1. The chemical potential and T and P

44.3.2. The Clapeyron Equation

44.3.3. Vapor Equilibrium and the Clausius-Clapeyron Equation

44.4. Equilibria of condensed phases

44.5. Triple Point and Phase Diagrams

45. Transport Properties of Fluids

45.2. Viscosity

45.3. Thermal conductivity

45.3.1. Thermal Conductivity of Gases and Liquids

45.3.2. Thermal Conductivity of Solids

46. Solutions

46.1. Measures of Composition

L solution

46.2. Partial Molar Quantities

46.2.1. Notation

46.2.2. Partial Molar Volumes

46.3. Reference states for liquids

46.3.1. Activity (a brief review)

46.3.2. Raoult’s Law

46.3.3. Ideal Solutions (RL)

46.3.4. Henry’s Law

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