Theoretical Chemistry

Theoretical Chemistry: Advances and Perspectives, Volume 5 covers articles concerning all aspects of theoretical chemistry. The book discusses the mean spherical approximation for simple electrolyte solutions; the representation of lattice sums as Mellin-transformed products of theta functions; and the evaluation of two-dimensional lattice sums by number theoretic means. The text also describes an application of contour integration; a lattice model of quantum fluid; as well as the computational aspects of chemical equilibrium in complex systems. Chemists and physicists will find the book useful.

Contenu

List of Contributors
Preface
Contents of Previous Volumes
Primitive Electrolytes in the Mean Spherical Approximation
I. Introduction
II. Historical Background
III. The Correlation Functions
IV. Sum Rules and Bounds
V. Cluster Expansions
VI. The Optimized Cluster Expansion
VII. The Mean Spherical Approximation
VIII. Discussion and Perspectives
Appendix A: The Relation between the Hypernetted Chain Approximation and the Poisson-Boltzmann Equation
Appendix B: Solution of the MSA for Different Diameters
Appendix C: The Poles of Eq. (7.83)
References
Lattice Sums
I. Introduction
II. Historical Survey
III. The ^-Function Method in the Analysis of Lattice Sums
IV. Number Theoretic Approaches to Lattice Sums
V. Contour Integral Technique
VI. Conclusion
Appendix A
Appendix B
References
A Lattice Model of a Quantum Fluid
I. Introduction
II. A Cell Model for Fluids
III. Conventional Phase Transitions, the Critical Region, and Homogeneity
IV. Fluid-Magnet Analogy and Universality
V. Exact Series Expansions
VI. The Renormalization Group
VII. Two-Dimensional Systems: The Planar Model
VIII. Discussion and Summary
References
Computational Aspects of Chemical Equilibrium in Complex Systems
I. Introduction
II. Problem Formulation and Mathematical Properties
III. Chemical Equilibrium Algorithms for Ideal Systems
IV. Chemical Equilibrium Algorithms for Real Systems
V. The Effects of Problem Parameter Changes (Sensitivity Analysis) 236
VI. Miscellaneous Topics
VII. Summary and Conclusions
References
Subject Index