William H. Cropper

Mathematica® Computer Programs for Physical Chemistry (eBook, PDF)

• Format: PDF

Produktbeschreibung

Physical chemistry is a standard part of every chemistry curriculum. Learning physical chemistry requires numerous detailed calculations. This book provides more than 150 Mathematica programs that allow students to apply powerful software to understand and solve the problems presented in any physical chemistry textbook. The book is organized along the same lines as most physical chemistry textbooks.

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Produktdetails

• Verlag: Springer US
• Seitenzahl: 246
• Erscheinungstermin: 6. Dezember 2012
• Englisch
• ISBN-13: 9781461222040
• Artikelnr.: 44178480

Inhaltsangabe

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.