Molecular structure and statistical thermodynamics : selected papers of Kenneth S. Pitzer / edited by Kenneth S. Pitzer.

Includes bibliographical references.

Print version record.

pt. I. Molecules. A. Barriers to internal rotation. 1. Introduction -- 2. Hindered rotation of the methyl groups in ethane (with J.D. Kemp) -- 3. The entropy of ethane and the Third Law of Thermodynamics. Hindered rotation of the methyl groups in ethane (with J.D. Kemp) -- 4. Thermodynamic functions for molecules having restricted internal rotations -- 5. Thermodynamics of gaseous hydrocarbons: ethane, ethylene, propane, propylene, n-butane, isobutane, 1-butene, Cis and trans 2-butenes, isobutene, and neopentane (tetramethylmethane) -- 6. The vibration frequencies and thermodynamic functions of long chain hydrocarbons -- 7. Internal rotation in molecules with two or more methyl groups -- 8. Energy levels and thermodynamic functions for molecules with internal rotation I. Rigid frame with attached tops (with W.D. Gwinn) -- 9. Internal rotation and infrared spectra of formic acid monomer and normal coordinate treatment of out-of-plane vibrations of monomer, dimer, and polymer (with T. Miyazawa) -- 10. Potential energies for rotation about single bonds -- B. Ring molecules. 11. Introduction -- 12. Strain energies of cyclic hydrocarbons -- 13. Tautomerism in cyclohexane derivatives; reassignment of configuration of the 1, 3-dimethylcyclohexanes (with C.W. Beckett) -- 14. The thermodynamics and molecular structure of cyclopentane (with J.E. Kilpatrick and R. Spitzer) -- 15. The thermodynamic properties and molecular structure of cyclohexane, methylcyclohexane, ethylcyclohexane and the seven dimethylcyclohexanes (with C.W. Beckett and R. Spitzer) -- 16. Nomenclature of cyclohexane bonds (with D.H.R. Barton, O. Hassel and V. Prelog) -- 17. Infrared absorption spectra, structure, and thermodynamic properties of cyclobutane (with G.W. Rathgens, Jr., N.K. Freeman and W.D. Gwinn) -- 18. Conformations and strain energy of cyclopentane and its derivatives (with W.E. Donath) -- C. Relativistic effects on molecular properties. 19. Introduction -- 20. Are elements 112, 114, and 118 relatively inert gases? -- 21. Fluorides of radon and element 118 -- 22. Ab initio effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms (with Y.S. Lee and W.C. Ermler) -- 23. Ab initio effective core potentials including relativistic effects. II. Potential energy curves for [symbol] (with W.C. Ermler, Y.S. Lee and N.W. Winter) -- 24. Ab initio effective core potentials including relativistic effects. III. Ground state Au2 calculations (with Y.S. Lee, W.C. Ermler and A.D. McLean) -- 25. Ab initio effective core potentials including relativistic effects. IV. Potential energy curves for the ground and several excited states of Au2 (with W.C. Ermler and Y.S. Lee) -- 26. Improved ab initio effective core potentials for molecular calculations (with P.A. Christiansen and Y.S. Lee) -- 27. Relativistic effects on chemical properties -- 28. Ab initio effective core potentials including relativistic effects. V. SCF calculations with w-w coupling including results for [symbol], T1H, PbS, and PbSe (with Y.S. Lee and W.C. Ermler) -- 29. Electronic structure for the ground state of T1H from relativistic multiconfiguration SCF calculations (with P.A. Christiansen) -- 30. Electronic structure and dissociation curves for the ground states of T12 and [symbol] from relativistic effective potential calculations (with P.A. Christiansen) -- 31. Dissociation energies of molecules with very heavy atoms from mass spectrometry -- 32. Ab initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions (with W.C. Ermler, Y.S. Lee and P.A. Christiansen) -- 33. Relativistic ab initio molecular structure calculations including configuration interaction with application to six states of T1H (with P.A. Christiansen and K. Balasubramanian) -- D. Other papers on molecules. 34. The symmetry number and thermodynamic functions for molecules having double minimum vibrations -- 35. The thermodynamics and molecular structure of benzene and its methyl derivatives (with D.W. Scott) -- 36. Methyl alcohol: the entropy, heat capacity and polymerization equilibria in the vapor, and the potential barrier to internal rotation (with W. Weltner, Jr.) -- 37. Large molecules in carbon vapor (with E. Clementi) -- 38. Inter- and intramolecular forces and molecular polarizability -- 39. Molecular structure of [symbol] (with L.S. Berstein) -- pt. II. Dense phases. A. Extended corresponding states and the acentric factor. 40. Introduction -- 41. Origin of the acentric factor -- 42. Corresponding states for perfect liquids -- 43. The volumetric and thermodynamic properties of fluids. I. Theoretical basis and virial coefficients -- 44. The volumetric and thermodynamics properties of fluids. II. Compressibility factor, vapor pressure and entropy of vaporization (with D.Z. Lippmann [and others]) -- 45. The volumetric and thermodynamic properties of fluids. III. Empirical equation for the second virial coefficient (with R.F. Curl, Jr.) -- 46. Volumetric and thermodynamic properties of fluids -- enthalpy, free energy, and entropy (with R.F. Curl, Jr.) -- 47. Volumetric and thermodynamic properties of fluids. VI. Relationship of molecular properties to the acentric factor (with F. Danon) -- B. Spin species conversion in methane. 48. Introduction -- 49. Spin statistics isomerization in methane (with R.F. Curl, Jr., J.V.V. Kasper and K. Sathianandan) -- 50. Nuclear spin state equilibration through nonmagnetic collisions (with R.F. Curl, Jr. and J.V.V. Kasper) -- 51. Oxygen catalysis of nuclear spin species conversion in solid methane (with H.P. Hopkins, Jr. and P.L. Donoho) -- 52. Infrared matrix-isolation studies of nuclear-spin-species conversion (with H.P. Hopkins, Jr. and R.F. Curl, Jr.) -- 53. Spin species conversion and the heat capacity of solid methane near 1°K (with G.J. Vogt) -- 54. Entropy and heat capacity of methane; spin-species conversion (with G.J. Vogt) -- 55. Crystal field effects on oxygen in solid methane and the catalysis of spin-species conversion of methane (with J.J. Kim) -- C. Semiempirical equations for aqueous electrolytes. 56. Introduction -- 57. Thermodynamics of electrolytes. I. Theoretical basis and general equations -- 58. Thermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalent (with G. Mayorga) -- 59. Thermodynamics of electrolytes. III. Activity and osmotic coefficients for 2-2 electrolytes (with G. Mayorga) -- 60. Thermodynamics of electrolytes. IV. Activity and osmotic coefficients for mixed electrolytes (with J.J. Kim) -- 61. Thermodynamics of electrolytes. V. Effects of higher-order electrostatic terms -- 62. Thermodynamics of electrolytes. VI. Weak electrolytes including [symbol] (with L.F. Silvester) -- 63. Thermodynamics of electrolytes. VII. Sulfuric acid. (with R.N. Roy and L.F. Silvester) -- 64. Electrolyte theory -- improvements since Debye and Huckel -- 65. Thermodynamics of concentrated electrolyte mixtures and the prediction of mineral solubilities to high temperatures for mixtures in the system Na-K-Mg-[symbol]-[symbol]-OH-H20 (with R.T. Pabalan) -- D. Other condensed-state papers. 66. The heats of ionization of water, ammonium hydroxide, carbonic, phosphoric, and sulfuric acids. The variation of ionization constants with temperature and the entropy change with ionization -- 67. The free energy of hydration of gaseous ions, and the absolute potential of the normal Calomel rlectrode (with W.M. Latimer and C.M. Slansky) -- 68. The order-disorder problem for ice (with J. Polissar) -- 69. Interactions between molecules adsorbed on a surface (with O. Sinanoglu) -- 70. Solubility and the nature of bonding in fused alkali halide-metal systems -- 71. A revised model for ammonia solutions of alkali metals (with M. Gold and W.J. Jolly) -- 72.

Phase equilibria for highly unsymmetrical plasmas and electrolytes -- 73. Electrolytes. From dilute solutions to fused salts.

In the course of his distinguished career of over 55 years, Kenneth S Pitzer published over 360 scientific papers. Included in this volume are 72 papers, selected for their historical importance and continuing significance. In early work, where spectroscopic data were incomplete or, later on, where the systems of interest were so complex that a deductive solution from molecular information was impractical, Pitzer interrelated molecular structural information, statistical methods and thermodynamic measurements to advance the understanding of molecular systems. This volume considers all three aspects and, by putting together selected papers, highlights the cohesiveness of certain advances through time and development. Several papers from journals not widely circulated can also be found in this selection of papers.

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