Description
Bringing the computational power and elegance of Mathematica to physical chemistry courses, this book is organized along the lines of most modern textbooks. It discusses the kinds of problems encountered in each area of physical chemistry, together with worked examples. An appendix outlines the important calculations in physical chemistry and demonstrates how to handle them in Mathematica code. 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 Schrdinger Equations.- 4.2 The Schrdinger 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.
