Appendix A A List of the Program and Data Files on the Disk* 2dnrnr Simulates a IH COSY two-dimensional NMR plot (5.5). Abc Calculates principal moments of inertia for linear and non­ linear molecules (4.5). Acetate Calculates the pH in an acetate buffer (3.2). Anderko Solves the Anderko-Pitzer nonideal gas law (1.2). Aorbital Calculates and plots H atomic orbitals in two dimensions (4.3). Atpl Calculates and plots the apparent standard Gibbs energy I:irGo 1 for the ATP hydrolysis reaction at various pMg's and a specified pH and ionic strength (3.3). Atp2 Calculates and plots the apparent standard Gibbs energy I:irGo 1 for the ATP hydrolysis reaction at various pH's and a specified pMg and ionic strength (3.3). Beattie Solves the Beattie-Bridgeman nonideal gas law (1.2). Beyer Calculates and plots the density of states N(E) and the sum of states G(E) for a molecule's vibrational modes using the Beyer-Swinehart direct-count algorithm (11.4). Biochern Calculates and plots the apparent standard Gibbs energy I:irGo 1 for the F -+ M biochemical reaction at various pH's (3.3). Biokin Calculates and plots extracellular glucose and insulin con­ centrations as functions of time (10.4). Branch Calculates and plots H, 0, OH and 02 concentrations for the branching catalytic cycle that drives the 2H2 + 02 -+ 2H20 reaction (10.2). Brussels Calculates and plots concentrations of intermediates in the autocatalytic Brusselator model (11.5). Butler Calculates and plots the Butler-Volmer and Tafel equations relating electrode current and overpotential (11.6). *Mathematica program files on the Disk have the extension. rna for Version 2.2, and . nb for Version 3, QuickBASIC program files the extension .BAS, and data files the extension . da t or . rn. Numbers in parentheses refer to section numbers. 221 222 Appendix A c2h5 Contains N(E) and G+(E) data for the C2HS -> C2H4 + H reaction (11.4). c2h5cl Contains N(E) and G+(E) data for the C2HsCI -> C2HS + HCl reaction (11.4). Catcycle Integrates and plots the rate equations for a catalytic cycle (10.2). Chain Integrates and plots rate equations for chain polymerization reactions (10.3). Chapl Data file for Chapter 1. Chap2 Data file for Chapter 2. Chap3 Data file for Chapter 3. Chap4 Data file for Chapter 4. Chap8 Data file for Chapter 8. Chap 11 Data file for Chapter 11. Chase Calculates accurate values for standard molar entropies, molar enthalpies, molar heat capacities, and chemical poten­ tials for gases whose molecules are diatomic (8.4). Chemkin Calculates and plots changes in concentrations of compo­ nents in the bimolecular reversible reaction A + B +2 R + S (10.1). Coal Calculates equilibrium partial pressures for the coal gasifica­ tion reactions (3.2). Coill Calculates and plots in three dimensions a random chain, either freely rotated or freely jointed (7.1). Coi12 Calculates a mean value of the end-to-end distance for freely rotated random chains (7.1). Coil3 Calculates a mean value of the end-to-end distance for freely jointed random chains (7.1). Collide Solves the classical equations of motion for two colliding molecules and plots the trajectory of one of the molecules with respect to the center of mass of the two-molecule system (9.2). Cpd2 Calculates and plots D2 standard spectroscopic molar heat capacities for pure ortho D2, pure para D2, the "normal" 2/1 ortho-para mixture, and the equilibrium mixture (8.6). Cph2 Calculates and plots H2 standard spectroscopic molar heat capacities for pure ortho H2, pure para H2, the "normal" 3/1 ortho-para mixture, and the equilibrium mixture (8.6). Cphd Calculates and plots standard spectroscopic molar heat capacities for HD (8.6). Cubecat Calculates and plots changes in concentrations of compo­ nents participating in the isothermal cubic catalator (11.5). Cubictko Calculates and plots changes in concentrations of components participating in the nonisothermal cubic autocatalator (11.5). Cycle Calculates and plots changes in concentrations of compo­ nents participating in a simple cycle of reactions (10.2). Appendix A 223 Debye Calculates the Debye entropy extrapolation from a low tem­ perature to 0 K (2.3). Deltagl Calculates standard reaction enthalpies, entropies, and Gibbs energies at high temperatures using a polynomial heat ca­ pacity formula (2.1). De 1 t ag2 Calculates standard reaction enthalpies, entropies and Gibbs energies at high temperatures using the Maier-Kelley heat capacity formula (2.1). Deltag3 Calculates standard reaction Gibbs energies at high temper­ atures using a special empirical formula (2.1). Dif f use 1 Simulates in an animated plot diffusion from a thin plane source (9.3). Diffuse2 Simulates in an animated plot diffusion from a step-function source (9.3). Dme Simulates a polarogram taken by a dropping-mercury elec­ trode (11.6). Duali ty Simulates two-slit, interference-diffraction patterns produced by an electron beam (4.3). Elecdiff Interprets electron diffraction data for SiCI4(g) (6.2). Entropy Calculates heat capacity integrals for the determination of calorimetric entropies (2.3). Err 0 r Calculates uncertainty in a calculation propagated by un­ certainties in the independent variables (1.1). Esr Calculates and plots a first-order ESR multiplet involving spin-1/2 nuclei, and draws the corresponding inverted tree that interprets the multiplet (5.5). Eyr ingl Uses activated complex theory to calculate approximate rate constants for unimolecular reactions (11.3). Eyr ing2 Uses activated complex theory to calculate approximate rate constants for bimolecular reactions (11.3). fe2sio4 File containing powder x-ray diffraction data for Fe2Si04(s) (fayalite) (6.1). Fermi Calculates the Fermi level and carrier concentrations for semiconductors (6.3). Gibbs Calculates and plots G(C;) and ArG = (iJGliJc;)pT for the reaction A(g) -. R(g) + S(g) (2.8). ' Gouyl Calculates and plots surface potentials for various surface charge densities according to the Gouy-Chapman theory of the electric double layer (6.6). Gouy2 Calculates and plots potentials at various distances from a charged surface according to the Gouy-Chapman theory of the electric double layer (6.6). Gouy3 Calculates and plots concentrations of anions and cations at various distances from a charged surface according to the Gouy-Chapman theory of the electric double layer (6.6). Gplot Calculates and plots a surface representing Gibbs energy de- 224 Appendix A partures for a gas at pressures and temperatures above the critical point (2.2). Gprofile Plots a Gibbs energy profile for the biochemical glycolysis scheme of reactions which converts glucose to lactate (3.3). Haber Calculates equilibrium partial pressures for the ammonia­ synthesis reaction (3.2). Hartree Calculates Hartree-Fock molecular orbitals for LiH using HIs, Lils, Li2s, and Li2p atomic orbitals (4.7). he 1 File containing experimental data for the rotational­ vibrational spectrum of HCl(g) (5.2). Henry Compares real and Henry's-law behavior for a component in a binary mixture (2.6). Hodgkin Uses the Hodgkin-Huxley equations to calculate squid axon action potentials for a voltage-clamp situation (10.5). Hplot Calculates and plots a surface representing enthalpy depar­ tures for a gas at pressures and temperatures above the criti­ cal point (2.2). Hueckel Calculates Hiickel (or Huecke1) orbital energies and orbital coefficients for ll-electron systems (4.7). Irft Calculates and plots a simulated interferogram and then cal­ culates its Fourier transform (5.6). Keenanl Calculates steam densities according to the method of Keenan, Keyes, Hill, and Moore (1.2). Keenan2 Calculates specific internal energies, enthalpies and entropies of steam according to the method of Keenan, Keyes, Hill, and Moore (2.2). Krebs Integrates and plots rate equations for a cycle of reactions that has features in common with the biochemical Krebs cycle (10.2). Lambda Calculates limiting molar conductivities using an extension of the Onsager-Debye-Hiicke1 equation (9.4). Leed Calculates and plots substrate and surface, direct, and recip­ rocallattices for crystalline surface phases (6.7). Leps Calculates and plots contour maps and three-dimensional representations of potential energy surfaces for three-atom reactions according to the London-Eyring-Polanyi-Sato method (11.2). Limeye le Demonstrates a limit cycle for the Brusselator model in a parametric plot of [X] vs [Y] at various times (11.5). Linreg Calculates coefficients for the best fit of data pairs to a fitting function in which the coefficients occur linearly (1.3). Maxwe 111 Calculates and plots the Maxwell distribution of molecular speeds at various temperatures (9.1). Maxwel12 Calculates and plots the Maxwell distribution of molecular speeds at various molar masses. (9.1). Appendix A 225 MCI Uses a Monte Carlo simulation to calculate a radial distribu­ tion function for a "hard-sphere" liquid in two dimensions; a QuickBASIC program (6.5). MC2 Uses a Monte Carlo simulation to calculate a radial distribu­ tion function for a "Lennard-Jones" liquid in two dimensions; a QuickBASIC program (6.5). MOl A molecular-dynamics simulation of a "hard-sphere" liquid in three dimensions; a QuickBASIC program (6.4). M02 A molecular-dynamics simulation of a "hard-sphere" liquid in two dimensions; a QuickBASIC program (6.4). M03 Calculates radial distribution functions from two-dimensional data obtained in a molecular dynamics simulation of a "hard­ sphere" liquid; a QuickBASIC program (6.4). Mixing Calculates and plots changes in statistical entropies for mixing of molecules of two different kinds (8.1). Morbital Calculates and plots H2 molecular orbitals (4.3). Morse Calculates and plots potential energy curves according to the Morse function for electronic states of diatomic molecules and superimposes vibrational energy levels plotted between the classical turning points (4.5).