The Physics and Physical Chemistry of Water (eBook, PDF)

Redaktion: Franks, Felix

• Format: PDF

Produktbeschreibung

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 . . .

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Produktdetails

• Verlag: Springer New York
• Seitenzahl: 596
• Erscheinungstermin: 6. Dezember 2012
• Englisch
• ISBN-13: 9781468483345
• Artikelnr.: 43993747

Inhaltsangabe

1 Introduction-Water, the Unique Chemical.- 1. Introduction.- 2. The Occurrence and Distribution of Water on the Earth.- 3. Water and Life.- 4. The Scientific Study of Water-A Short History.- 5. The Place of Water among Liquids.- 2 The Water Molecule.- 1. Introduction.- 2. Principles of Structure and Spectra: The Born-Oppenheimer Separation.- 3. The Electronic Motion.- 4. The Nuclear Motion.- 5. External-Field Effects.- 6. Conclusion.- Appendix A. Bibliography of Theoretical Calculations on the Electronic Structure of the Water Molecule (1925-1970).- Appendix B. Definition of the Symbols Appearing in TN.- Appendix C. Definition of the Symbols Appearing in Evib and Hrotv.- Appendix D. Definition of the Symbols Appearing in the Rotational Matrix Elements.- 3 Theory of Hydrogen Bonding in Water.- 1. Introduction.- 2. Early Theoretical Studies of the Hydrogen Bond.- 3. Potential Function for the Hydrogen Bond.- 4. Recent Theoretical Methods.- 5. Water Dimer.- 6. Water Polymers.- 7. Spectroscopic Properties, Proton Potential Functions, Charge Distribution, and Related Aspects.- 8. Conclusions.- 4 The Properties of Ice.- 1. Introduction.- 2. Phase Behavior of Ice.- 3. Structures of Crystalline Ice Phases.- 4. Thermodynamic Properties of Ice Polymorphs.- 5. Mechanical Properties.- 6. Lattice Dynamics.- 7. Molecular and Ionic Transport in Ice.- 8. Summary.- 5 Raman and Infrared Spectral Investigations of Water Structure.- 1. Introduction.- 2. New Experimental Techniques.- 3. Intermodular Vibrations of H2O and D2O.- 4. Intramolecular Vibrational Spectra from H2O in H2O and D2O.- 5. Intramolecular Vibrational Spectra from H2O and D2O.- 6. Relation of Component Properties to Water Structure.- 7. Thermodynamic Tests of the Consecutive Hydrogen-Bond Disruption Model.- 8. Currentand Future Work.- 6 Nuclear Magnetic Resonance Studies on Water and Ice.- 1. Theoretical and Experimental Foundations of Magnetic Resonance.- 2. Magnetic Shift and Spin Coupling Phenomena in Water Vapor, Water, and Ice.- 3. Measurement and Interpretation of Magnetic Relaxation Times in Water and Ice.- 4. The Contributions of NMR Methods to the Structure Problem in Liquid Water.- 7 Liquid Water: Dielectric Properties.- 1. Introduction.- 2. The Electrical Properties of the Free Water Molecule.- 3. The Measured Static Dielectric Constant.- 4. Theory of the Static Dielectric Constant.- 5. The Static Dielectric Constant Calculated on Various Models.- 6. Interpretation of Static Dielectric Constant with Induced-Dipole Contribution.- 7. Microwave and Submillimeter Dielectric Constants.- 8. Kinks?.- 9. Submillimeter Measurements.- 10. Theory of the Dielectric Constant in a Time-Varying Field.- 11. Interpretation of the Relaxation Times and Absorption Bands.- 12. Interpretation of Data in the Submillimeter Band. Conclusions.- 8 Liquid Water: Scattering of X-Rays.- 1. Introduction.- 2. Experimental Methods.- 3. Analysis of Diffraction Data.- 4. Diffraction Pattern of Liquid Water.- 5. Conclusions.- 9 The Scattering of Neutrons by Liquid Water.- 1. Introduction.- 2. The Neutron Scattering Method.- 3. Structural Measurements.- 4. Quasielastic Scattering of Neutrons by Water.- 5. Inelastic Scattering of Neutrons by Water.- 6. Discussion.- Appendix. Calculation of Orientational Correlation Factors for Molecules.- 10 Thermodynamic and Transport Properties of Fluid Water.- 1. Introduction.- 2. Thermodynamic Properties.- 3. Transport Properties.- 11 Application of Statistical Mechanics in the Study of Liquid Water.- 1. Introduction.- 2. Characteristic Features of an Effective Pair Potential for Liquid Water.- 3. Application of the Percus-Yevick Equation.- 4. Application of the Monte Carlo Technique.- 5. Some Specific Applications of the Pair Correlation Function.- 12 Liquid Water-Acoustic Properties: Absorption and Relaxation.- 1. Introduction.- 2. Ultrasonic Absorption.- 3. Ultrasonic Techniques.- 4. Experimental Results.- 5. Relaxational Compressibility.- 6. Structural Relaxation Time.- 7. Conclusions.- 13 Water at High Temperatures and Pressures.- 1. Introduction.- 2. Thermodynamic Properties.- 3. Transport Properties.- 4. Electrical Properties.- 5. Ionic Product.- 6. Spectroscopic Studies.- 7. Concluding Remarks.- 14 Structural Models.- 1. The Nature of Models.- 2. Requirements a Water Model Must Attempt to Satisfy.- 3. Some Properties of Water of Special Current Interest.- 4. Brief Survey of Models.- 5. The Present "Best Guess".- References.