Mathematica® Computer Programs for Physical Chemistry

1. Preliminaries.- 1.1 Uncertainties and Units: Error.- 1.2 Gas Laws: Anderko, Beattie, Keenan1, Peng1, Virial1, Virial2, Waals.- 1.3 Data Fitting.- 1.4 Exercises.- 2. Chemical Thermodynamics in Theory.- 2.1 At High Temperatures: Deltag1, Deltag2, Deltag3.- 2.2 At High Temperatures and High Pressures: Gplot, Hp lot, Keenan2, Peng2, Peng3, Splot, Zplot.- 2.3 Calorimetric Entropies: Debye, Entropy.- 2.4 Partial Molar Quantities: Rho.- 2.5 Chemical Potential Theory.- 2.6 Ideal Solutions: Henry, Raoult.- 2.7 Nonideal Solutions: Pitzer, Vanlaar.- 2.8 Chemical Equilibrium Theory: Gibbs, Vanthoff.- 2.9 Exercises.- 3. Chemical Thermodynamics in Use.- 3.1 Geochemical Thermodynamics: Powell.- 3.2 Ordinary Equilibrium Calculations: Acetate, Coal, Haber, Na2Co3, Tcurve.- 3.3 Biochemical Thermodynamics: Atpl, Atp2, Biochem, Gprofile.- 3.4 Exercises.- 4. Quantum Theory.- 4.1 Schrödinger Equations.- 4.2 The Schrödinger Equation Solved: Schroed1, Schroed2, Schroed3, Well.- 4.3 Orbitals: Aorbital, Duality, Morbital.- 4.4 Molecular Mechanics.- 4.5 Energy Levels: Abc, Morse, Ro1, Ro2, Rovil, Viel1.- 4.6 The Hartee-Fock Equation.- 4.7 Matrix Equations: Hartree, Hueckel.- 4.8 Exercises.- 5. Spectroscopy.- 5.1 Rotational Spectroscopy: Ro3.- 5.2 Rotational—Vibrational Spectroscopy: Peaks, Rovi2, Symtop1, Symtop2.- 5.3 Vibrational—Electronic Spectroscopy: viel2.- 5.4 Rotational—Vibrational—Electronic Spectroscopy: Roviel.- 5.5 Magnetic Resonance Spectroscopy: Esr, Nmr, 2dnmr.- 5.6 Fourier-Transform Methods: Irft, Nmrft.- 5.7 Exercises.- 6. Solids, Liquids, and Surfaces.- 6.1 X-Ray Crystallography: Pattersn, Powder, Xray1, Xray2, Xray3, Xray4.- 6.2 Electron Diffraction in Gases: Elecdiff.- 6.3 Semiconductors: Fermi.- 6.4 Molecular Dynamics Simulations of Liquids: MD1, MD2, MD3 (QuickBASIC Programs).- 6.5 Monte Carlo Simulations of Liquids: MC1, MC2 (QuickBASIC Programs).- 6.6 Electrical Properties of Solid Surfaces: Gouy1, Gouy2, Gouy3.- 6.7 Surface Crystallography: Leed.- 6.8 Exercises.- 7. Macromolecules.- 7.1 Random Coils: Coil1, Coil2, Coil3.- 7.2 Macromolecules as Hydrodynamic Particles.- 7.3 Diffusion: Perrin1, Perrin2.- 7.4 Viscometry: Simha1, Simha2.- 7.5 Macromolecules as Light-Scattering Particles: Zimm.- 7.6 Exercises.- 8. Statistical Thermodynamics.- 8.1 General Methods: Mixing.- 8.2 Partition Functions: Zelec, Zrot, Zvib.- 8.3 Partition-Function Thermodynamics: Statcalc.- 8.4 Refinements: Chase.- 8.5 Statistical Chemical Thermodynamics: Statk.- 8.6 Nuclear-Spin Statistics: Cpd2, Cph2, Cphd, Statg, S&mud2, S&muh2, S&muhd.- 8.7 Exercises.- 9. Physical Kinetics.- 9.1 Maxwell’s Distribution Function: Maxwell1, Maxwell2.- 9.2 Molecular Collisions: Collide.- 9.3 Diffusion: Diffuse1, Diffuse2.- 9.4 Ions in Motion: Lambda, Onsager.- 9.5 Exercises.- 10. Chemical Kinetics in Use.- 10.1 Chemical Kinetics: Chemkin, Xss.- 10.2 Complex Reaction Systems: Branch, Catcycle, Cycle, Krebs.- 10.3 Polymerization Kinetics: Chain, Step.- 10.4 Biological Kinetics: Biokin.- 10.5 Biophysical Kinetics: Hodgkin, Kgating, Nagating.- 10.6 Exercises.- 11. Chemical Kinetics in Theory.- 11.1 Reactions in Beams: Newton.- 11.2 Potential Energy Surfaces: Leps.- 11.3 Activated-Complex Theory: Eyring1, Eyring2.- 11.4 Unimolecular Reactions: Beyer, Rrkm, Whitten.- 11.5 Oscillating Reactions: Brussels, Cubecat, Cubictko, Limcycle, Oregon, Thermkin.- 11.6 Electrode Kinetics: Butler, Dme, Rde.- 11.7 Stochastic Kinetics: Stokin.- 11.8 Exercises.- Appendixes.- A. A List of the Program and Data Files on the Disk.- B. Mathematica and Physical Chemistry.- C. References.