Mathematica Computer Programs for Physical Chemistry [Paperback]

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.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.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 Schr?dinger Equations.- 4.2 The Schr?dinger Equation Solved: Schroed1, Schroed2, Schroed3, Well.-lSÃ