Mathematica(r) Computer Programs for Physical Chemistry

ISBN-13: 9780387983370 / Angielski / Miękka / 1998 / 246 str.

William H. Cropper

Opis

Physical chemistry requires extensive problem-solving and lengthy calculations. This book brings the computational power and elegance of Mathematica to physical chemistry courses. The book is organized along the lines of most modern physical chemistry textbooks. It discusses the kinds of problems encountered in each area of physical chemistry, and includes worked examples. An appendix outlines the calculations that are important in physical chemistry and demonstrates how they are handled in Mathematica code.The book is an ideal complement to any physical chemistry text and will be welcomed by students and instructors alike."

Spis treści

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.