Cover -- Title Page -- Copyright -- Contents -- Preface -- Acknowledgments -- About the Author -- Acronyms -- Part I Fundamentals of Polymer Physical Chemistry -- Chapter 1 Stereochemistry of Polymers -- 1.1 Configuration -- 1.2 Connection Type of Monomeric Units -- 1.3 Nitrogen Inversion -- 1.4 Conformation -- 1.5 Secondary Structure -- 1.6 Double Helix -- Chapter 2 Models for Polymeric Chains -- 2.1 Spatial Configuration of Polymeric Chain -- 2.2 Freely Jointed Chain -- 2.3 Freely Rotating Chain -- 2.4 Simple Chain with Rotational Barrier -- 2.5 Gaussian Chain -- Chapter 3 Lattice Model -- 3.1 Lattice Model of Small Molecules -- 3.2 Flory-Huggins Theory -- 3.2.1 Entropy of Polymeric Chain -- 3.2.2 Enthalpy of Mixing -- 3.2.3 Chemical Potential -- 3.2.4 Excluded-Volume Effect I -- 3.2.5 Excluded-Volume Effect II -- 3.2.6 Phase Equilibrium -- 3.3 Intrinsic Viscosity -- 3.3.1 Stockmayer-Fixman Plot -- Exercise -- Chapter 4 Rubber Elasticity -- 4.1 Thermodynamics of Rubber Elasticity -- 4.2 Adiabatic Stretching: Gough-Joule Effect -- 4.3 Phenomenological Theory: Affine Model -- 4.4 Temperature Dependence of Chain Dimension in Rubber -- Part II Quantum Chemistry -- Chapter 5 Ab Initio Molecular Orbital Theory -- 5.1 Schrödinger Equation -- 5.2 Wave Function -- 5.3 Basis Set -- 5.4 Hartree-Fock Method -- 5.5 Roothaan-Hall Equation -- 5.6 Electron Correlation -- Chapter 6 Density Functional Theory -- 6.1 Exchange and Correlation Functionals -- 6.2 Dispersion-force Correction -- Chapter 7 Solvent Effect -- Chapter 8 Statistical Thermodynamics for Quantum Chemistry -- 8.1 Translational Motion -- 8.2 Rotational Motion -- 8.3 Vibrational Motion -- 8.4 Electronic Excitation -- 8.5 Thermochemistry -- Chapter 9 NMR Parameters -- 9.1 Chemical Shift -- 9.1.1 Example: Determination of Reaction Process from NMR Chemical Shifts.

9.2 Indirect Spin-Spin Coupling Constant -- 9.2.1 Example 1: Calculation of Vicinal Coupling Constants of Cyclic Compound -- 9.2.2 Example 2: Derivation of Karplus Equation and Its Application -- Chapter 10 Periodic Quantum Chemistry -- 10.1 Direct Lattice and Reciprocal Lattice -- 10.2 Bloch Function -- 10.3 One-electron Crystal Orbital -- 10.4 Structural Optimization -- 10.5 Crystal Elasticity -- 10.6 Vibrational Calculation -- 10.7 Thermal Chemistry -- 10.8 Cohesive (Interchain Interaction) Energy -- Part III Statistical Mechanics of Chain Molecules: Rotational Isomeric State Scheme -- Chapter 11 Conventional RIS Scheme -- 11.1 Chain Dimension -- Chapter 12 Refined RIS Scheme -- 12.1 RIS Scheme Including Middle-range Intramolecular Interactions -- Chapter 13 Inversional-Rotational Isomeric State (IRIS) Scheme -- 13.1 Pseudoasymmetry for Polyamines -- 13.2 Inversional-Rotational Isomerization -- 13.3 Statistical Weight Matrices of Meso and Racemo di-MEDA -- 13.4 Statistical Weight Matrices of PEI -- 13.5 Diad Probability and Bond Conformation -- 13.6 Characteristic Ratio -- 13.7 Orientational Correlation Between Bonds -- 13.8 Solubility of Polyamines -- Chapter 14 RIS Scheme Combined with Stochastic Process -- 14.1 Polymeric Chains with Internally Rotatable Side Chains -- Part IV Experimental Methods -- Chapter 15 Nuclear Magnetic Resonance (NMR) -- 15.1 Conformational Analysis of Isotactic Poly(propylene oxide) -- 15.1.1 1H NMR Vicinal Coupling Constant -- 15.1.2 Ab initio MO Calculation -- 15.1.3 RIS Analysis of Bond Conformations -- 15.1.4 Configuration-dependent Properties -- 15.2 Carbon-13 NMR Chemical Shifts of Dimeric Propylene Oxides -- 15.2.1 Theoretical Basis -- 15.2.2 13C NMR Spectra and Assignment -- 15.2.3 Calculation of Chemical Shift by RIS Scheme -- 15.3 Model Compound of Poly(ethylene terephthalate) -- Chapter 16 Scattering Methods.