to arrive at some temporary consensus model or models; and to present reliable physical data pertaining to water under a range of conditions, i.e., "Dorsey revisited," albeit on a less ambitious scale. I should like to acknowledge a debt of gratitude to several of my col leagues, to Prof. D. J. G. Ives and Prof. Robert L. Kay for valuable guidance and active encouragement, to the contributors to this volume for their willing cooperation, and to my wife and daughters for the understanding shown to a husband and father who hid in his study for many an evening. My very special thanks go to Mrs. Joyce Johnson, who did all the cor respondence and much of the arduous editorial work with her usual cheerful efficiency. F. FRANKS Biophysics Division Unilever Research Laboratory ColworthjWelwyn Colworth House, Sharnbrook, Bedford March 1972 Contents Chapter 1 Introduction-Water, the Unique Chemical F. Franks I. lntroduction ........................................ . 2. The Occurrence and Distribution of Water on the Earth 2 3. Water and Life ...................................... 4 4. The Scientific Study of Water-A Short History ........ 8 5. The Place of Water among Liquids . . . . . . . . . . . . . . . 13 . . . . . Chapter 2 The Water Moleeule C. W. Kern and M. Karplus 1. Introduction. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21 . . . . . . . . . . 2. Principles of Structure and Spectra: The Born-Oppenheimer Separation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22 . . . . . . . . . . . . 3. The Electronic Motion ............................... 26 3.1. The Ground Electronic State of Water ............ 31 3.2. The Excited Electronic States of Water ........... 50 4. The Nuclear Motion ................................. 52 5. External-Field Effects ................................. 70 5.1. Perturbed Hartree-Fock Method . . . . . . . . . . . . . . . 74 . . .

A full discussion of liquid structure theories for simple monoatomic liquids such as liquid argon or liquid lead is followed by discussion of both the structure of diatomic fluids such as liquid nitrogen and of molten salts. There are chapters on the thermodynamics and structure of electrolytes, on atomic transport, neutron scattering and time-dependent correlation functions, as well as treatment of chemical reactions in solution, beginning with a discussion of stochastic equations. Book club price, $85. Annotation copyrighted by Book News, Inc., Portland, OR

This book fills a gap in knowledge between chemistry- and physics-trained researchers about the properties of macroscopic (bulk) material. Although many good textbooks are available on solid-state (or condensed matter) physics, they generally treat simple systems such as simple metals and crystals consisting of atoms. On the other hand, textbooks on solid-state chemistry often avoid descriptions of theoretical background even at the simplest level. This book gives coherent descriptions from intermolecular interaction up to properties of condensed matter ranging from isotropic liquids to molecular crystals. By omitting details of specific systems for which comprehensive monographs are available—on liquid crystals and molecular conductors, for instance—this book highlights the effects of molecular properties, i.e., the presence of the shape and its deformation on the structure and properties of molecular systems.

The central theme, which threads through the entire book, concerns computational modeling methods for water. Modeling results for pure liquid water, water near ions, water at interfaces, water in biological microsystems, and water under other types of perturbations such as laser fields are described. Connections are made throughout the book with statistical mechanical theoretical methods on the one hand and with experimental data on the other. The book is expected to be useful not only for theorists and computer analysts interested in the physical, chemical, biological and geophysical aspects of water, but also for experimentalists in these fields.

Exploring important theories for understanding freezing and the liquid-glass transition, this book is useful for graduate students and researchers in soft-condensed matter physics, chemical physics and materials science. It details recent ideas and key developments, providing an up-to-date view of current understanding. The standard tools of statistical physics for the dense liquid state are covered. The freezing transition is described from the classical density functional approach. Classical nucleation theory as well as applications of density functional methods for nucleation of crystals from the melt are discussed, and compared to results from computer simulation of simple systems. Discussions of supercooled liquids form a major part of the book. Theories of slow dynamics and the dynamical heterogeneities of the glassy state are presented, as well as nonequilibrium dynamics and thermodynamic phase transitions at deep supercooling. Mathematical treatments are given in full detail so readers can learn the basic techniques.

Fifty years ago solution chemistry occupied a major fraction of physical chemistry textbooks, and dealt mainly with classical thermodynamics, phase equilibria, and non-equilibrium phenomena, especially those related to electrochemistry. Much has happened in the intervening period, with tremendous advances in theory and the development of important new experimental techniques. This book brings the reader through the developments from classical macroscopic descriptions to more modern microscopic details.

Unraveling the mystery of the negative thermal expansion of liquid water has been a challenge for scientists for centuries. Various theories have been proposed so far, but none has been able to solve this mystery. Since the thermodynamic properties of matter are determined by the interaction between particles, the mystery can be solved fundamentally if the thermodynamic physical quantities using the laws of thermodynamics and statistical mechanics are determined, the experimental results are reproduced, and the phenomena in relation to the shape of the interaction between particles are elucidated. In this sense, this book has fundamentally unraveled this mystery. In addition, it discusses the mysteries of isothermal compressibility, structural diversity, as well as liquefaction and boiling points of water in relation to the shape of the interaction between particles. It carefully explains the analysis and calculation methods so that they can be easily understood by the readers.