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Showing papers in "Journal of Physical and Chemical Reference Data in 1995"


Journal ArticleDOI
TL;DR: An expanded and revised compilation on the reactivity of singlet oxygen, the lowest electronically excited singlet state of molecular oxygen, 1O2*(1Δg), in fluid solution is presented in this paper.
Abstract: An expanded and revised compilation on the reactivity of singlet oxygen, the lowest electronically excited singlet state of molecular oxygen, 1O2*(1Δg), in fluid solution is presented, which supersedes the publication of Wilkinson and Brummer, J. Phys. Chem. Ref. Data 10, 809 (1981). Rate constants for the chemical reaction and physical deactivation of singlet oxygen available through 1993 have been critically compiled. Solvent deactivation rates (kd) are tabulated for 145 solvents or solvent mixtures and second‐order rate constants for interaction of singlet oxygen with 1915 compounds are reported.

1,239 citations


Journal ArticleDOI
Abstract: Tables for form factors and anomalous dispersion are widely used in the UV, x‐ray, and y‐ray communities, and have existed for a considerable period of time. Much of the recent theoretical basis for these was contributed by Cromer, Mann, and Liberman while much of the experimental data were synthesized by Henke et al. More recent developments in both areas have led to new and revised tables. These works have employed numerous simplifications compared to detailed relativistic S‐matrix calculations; the latter do not lend themselves to convenient tabular application for the range of Z and energy of general interest. Conversely, the former tables appear to have large regions of limited validity throughout the range of Z and energies, and in particular have important limitations with regard to extrapolation to energies outside tabulated ranges. In the present study, the primary interactions of x‐rays with isolated atoms from Z=1 (hydrogen) to Z=92 (uranium) are described and computed within a self‐consistent ...

625 citations


Journal ArticleDOI
TL;DR: In this paper, experimental data on the thermal conductivity of liquid water along the saturation line have been obtained recently, using the bare and coated transient hot wire technique, with high accuracy, such that new standard reference values can be proposed with confidence limits of 0.7% at a 95% confidence level.
Abstract: New experimental data on the thermal conductivity of liquid water along the saturation line have been obtained recently, using the bare and coated transient hot wire technique, with high accuracy. The quality of the data is such that new standard reference values can be proposed with confidence limits of 0.7% at a 95% confidence level. These data and the correlation herein presented revise a previous correlation endorsed by IUPAC.

488 citations


Journal ArticleDOI
TL;DR: In this paper, all reliable sources of data for the static dielectric constant or relative permittivity of water and steam, many of them unpublished or inaccessible, have been collected, evaluated, corrected when required, and converted to the ITS•90 temperature scale.
Abstract: All reliable sources of data for the static dielectric constant or relative permittivity of water and steam, many of them unpublished or inaccessible, have been collected, evaluated, corrected when required, and converted to the ITS‐90 temperature scale. The data extend over a temperature range from 238 to 873 K and over a pressure range from 0.1 MPa up to 1189 MPa. The evaluative part of this work includes a review of the different types of measurement techniques, and the corrections for frequency dependence due to the impedance of circuit components, and to electrode polarization. It also includes a detailed assessment of the uncertainty of each particular data source, as compared to other sources in the same range of pressure and temperature. Both the raw and the corrected data have been tabulated, and are also available on diskette. A comprehensive list of references to the literature is included.

256 citations


Journal ArticleDOI
TL;DR: In this article, the apparent standard partial molal Gibbs free energies of formation (ΔG°) of aqueous species, minerals, and gases at high temperatures and pressures are calculated for a variety of industrial and natural processes including corrosion of metals, solvent extraction, crystal growth, metamorphism and the formation of hydrothermal ore deposits.
Abstract: Accurate values of the apparent standard partial molal Gibbs free energies of formation (ΔG°) of aqueous species, minerals, and gases at high temperatures and pressures are a requisite for characterizing a variety of industrial and natural processes including corrosion of metals, solvent extraction, crystal growth, metamorphism, and the formation of hydrothermal ore deposits. Revision of the HKF equations of state for aqueous species other than H2O (Helgeson, Kirkham and Flowers, 1981) by Tanger and Helgeson (1988) and Shock et al. (1992) permits calculation of ΔG° for these species at temperatures to 1000 °C and pressures to 5000 bars. The revised equations of state were combined with parameters generated by Shock and Helgeson (1988, 1990), Shock and McKinnon (1993), Shock and Koretsky (1993), Schulte and Shock (1993), Pokrovskii and Helgeson (1995 a, b, and c), and Sverjensky et al. (1995) together with densities and electrostatic properties of H2O computed from equations summarized by Johnson and Norton (1991) to calculate values of ΔG° for aqueous species as a function of temperature and pressure. The results of these calculations are tabulated for 348 such species, including both inorganic and organic aqueous ions, neutral species, and metal ligand complexes. Similar calculations using equations, parameters, and thermodynamic data taken from Kelley (1960), Helgeson et al. (1982), Hill (1990), Shock (1993), and Pokrovskii and Helgeson (1995 a and b) were used to generate tables of ΔG° for H2O, 22 minerals, and 18 gases. The tabulated values of ΔG°, which were generated with the aid of SUPCRT92 (Johnson et al., 1992), facilitate considerably assessment of the thermodynamic behavior of chemical processes at both high and low temperatures and pressures.

106 citations


Journal ArticleDOI
TL;DR: In this paper, the aqueous ions of iron, Fe2+ and Fe3+, are given at 298.15 K in SI units, where ΔfH°, ΔfG°, and S° are consistent with the CODATA Key Values for Thermodynamics.
Abstract: Recommended thermochemical property values, ΔfH°, ΔfG°, and S° for the aqueous ions of iron, Fe2+ and Fe3+, are given at 298.15 K in SI units. They are consistent with the CODATA Key Values for Thermodynamics. The values are: ΔfH°=−90.0±0.5 kJ⋅mol−1, ΔfG°=−90.53±1.0 kJ⋅mol−1, S°=−101.6±3.7 J⋅mol−1⋅K−1 for Fe2+(ao) and ΔfH°=−49.0±1.5 kJ⋅mol−1, ΔfG°=−16.28±1.1 kJ⋅mol−1, S° =−278.4±7.7 J⋅mol−1⋅K−1 for Fe3+(ao). The evaluation involves the analysis of the enthalpy changes, Gibbs energy changes, and the entropy measurements for all key substances in the key network. A consistent set of thermochemical property values is given for FeOOH(cr, Goethite), FeCl2(cr), FeCl3(cr), FeBr2(cr), FeBr3(cr), FeI2(cr), and FeSO4⋅7H2O(cr), as well as ‘‘reconstituted’’ recommended process values with uncertainties involving these substances. All recommended values are also given for a standard state of p°=1 atm. A computer based reaction catalog of measurements accompanies the text analysis.

105 citations


Journal ArticleDOI
TL;DR: For all stages of ionization for which experimental data are available, a review of the published literature is given in this article, where a value for the ionization energy, either experimental when available or theoretical, is included for each ion.
Abstract: Atomic energy levels of zinc have been compiled for all stages of ionization for which experimental data are available. No data have yet been published for Zn IX, Zn X, Zn XXVI, and Zn XXVIII, and only several resonance lines of Zn XXIX and Zn XXX. Very accurate calculated values are compiled for Zn XXIX and Zn XXX. Experimental g‐factors and leading percentages from calculated eigenvectors are given. A value for the ionization energy, either experimental when available or theoretical, is included for the neutral atom and each ion. A review of the published literature is given.

76 citations


Journal ArticleDOI
TL;DR: In this article, the authors present a compilation of over 2000 measurements of rate constants involving 660 metal ions and metal complexes from Groups 4•15; lanthanides and actinides are not included.
Abstract: Kinetic data for transient metal species in aqueous solution have been critically reviewed. The compilation covers over 2000 measurements of rate constants involving 660 metal ions and metal complexes from Groups 4‐15; lanthanides and actinides are not included. Most of the data have been obtained by the methods of pulse radiolysis or flash photolysis. Data have been collected from 500 publications through 1993.

72 citations


Journal ArticleDOI
TL;DR: In this article, the rotational-torsional spectrum of the trans rotational isomer of ethyl alcohol was investigated in the 65-350 GHz frequency region, and a total of 481 ground state transitions over a range of J and Ka values up to 33 and 10, respectively, were measured and assigned.
Abstract: The rotational‐torsional spectrum of the trans rotational isomer of ethyl alcohol was investigated in the 65–350 GHz frequency region. A total of 481 ground state transitions over a range of J and Ka values up to 33 and 10, respectively, were measured and assigned. Doublets or triplets arising from the A and E torsional states of the v=0 torsional level of the three‐fold‐symmetric methyl internal rotation have been resolved in 168 of these transitions. Internal rotation theory predicts a significant number of c‐type E‐state transitions normally forbidden, but allowed when the rotational asymmetry operators mix E‐state rotational‐torsional levels. Over 40 of these transitions have been observed. The newly measured transitions, along with the results of many previous measurements, have been analyzed using an IAM internal rotation Hamiltonian and a Watson A‐reduced Hamiltonian to determine the rotational, centrifugal distortion, and torsional constants. The IAM analysis accounts for all of the analyzed trans...

51 citations



Journal ArticleDOI
TL;DR: In this paper, a new representation of the viscosity of ammonia is presented, based on a set of experimental data selected as a result of a critical assessment of the available information, and the validity of the representation extends from 196 K to the critical temperature for both liquid and vapor phases.
Abstract: A new representation of the viscosity of ammonia is presented. The representative equations are based on a set of experimental data selected as a result of a critical assessment of the available information. The validity of the representation extends from 196 K to the critical temperature for both liquid and vapor phases. In the supercritical region the temperature range extends to 680 K for pressures at or below ambient and to 600 K for pressures up to 50 MPa. The accuracy of the representation varies from 0.5% for the viscosity of the dilute gas phase at moderate temperatures to about 5% for the viscosity at high pressures and temperatures. Tables of the viscosity generated by the correlating equation at selected temperatures and pressures and along the saturation line are presented to provide easy reference as well as for the validation of computer codes.

Journal ArticleDOI
TL;DR: In this article, equilibrium constants and enthalpy changes for reactions catalyzed by the isomerase and ligase classes of enzymes have been compiled and an evaluation of it is given.
Abstract: Equilibrium constants and enthalpy changes for reactions catalyzed by the isomerase and ligase classes of enzymes have been compiled. For each reaction the following information is given: the reference for the data; the reaction studied; the name of the enzyme used and its Enzyme Commission number; the method of measurement; the conditions of measurement (temperature, pH, ionic strength, and the buffer(s) and cofactor(s) used); the data and an evaluation of it; and, sometimes, commentary on the data and on any corrections which have been applied to it or any calculations for which the data have been used. The data from 176 references have been examined and evaluated. Chemical Abstract Service registry numbers are given for the substances involved in these various reactions. There is a cross reference between the substances and the Enzyme Commission numbers of the enzymes used to catalyze the reactions in which the substances participate.

Journal ArticleDOI
TL;DR: In this article, the available structural parameters, fundamental frequencies and enthalpies of formation for thiirane, thiirene, thietane, 2H‐thiete, 1,2•dithiete and tetrahydrothiophene were evaluated and recommended values were selected.
Abstract: The available structural parameters, fundamental frequencies and enthalpies of formation for thiirane, thiirene, thietane, 2H‐thiete, 1,2‐dithiete, tetrahydrothiophene, 2,3‐dihydrothiophene, 2,5‐dihydrothiophene, thiophene, 1,2‐dithiolane, 1,3‐dithiolane, 1,2.4‐trithiolane, tetrahydro‐2H‐thiopyran, 5,6‐dihydro‐2H‐thiopyran, 1,3‐dithiane, 1,4‐dithiane, 1,4‐dithiin, 1,3,5‐trithiane, thiepane and 1,3,5,7‐tetrathiocane were critically evaluated and recommended values were selected. Molecular constants and enthalpies of formation for some of the molecules were estimated, as experimental values for these compounds are not available. Using the rigid‐rotor harmonic‐oscillator approximation, this information was used to calculate the chemical thermodynamic functions, Cp○, S°, −(G°−H0○)/T, H°−H0○, and the properties of formation, Δf H°, Δf G°, log Kf○, to 1500 K in the ideal gas state at a pressure of 1 bar. The contributions to the thermodynamic properties of compounds having inversion motion (thietane, 2,3‐ and 2...

Journal ArticleDOI
TL;DR: In this paper, a short review of the line identifications and wavelength measurements is given for each stage of ionization, with the exception of Kr XI through Kr�XVII.
Abstract: Wavelengths, energy levels, ionization energies, line classifications, intensities and transition probabilities for Kr V through Kr XXXVI, ;with the exception of Kr XI through Kr XVII, are tabulated. No data have been published for Kr XI through Kr XVII. These data are based on the energy levels compilation of Sugar and Musgrove [13]. Transition probabilities for selected M1 lines have been reported and are quoted here. A short review of the line identifications and wavelength measurements is given for each stage of ionization. The literature has been surveyed through February 1995.

Journal ArticleDOI
TL;DR: In this paper, the aqueous ion of barium, Ba2+, was given at 298.15 K in SI units and the recommended thermochemical property values, Δf H°, Δ f G° and S° for Ba2+ were given.
Abstract: Recommended thermochemical property values, Δf H°, Δf G° and S° for the aqueous ion of barium, Ba2+, are given at 298.15 K in SI units. The values are: Δf H°=534.64±1.80 kJ⋅mol−1, Δf G°=−557.60±1.81 kJ⋅mol−1 and S°=8.80±0.50 J⋅K−1 mol−1. They are consistent with the CODATA Key Values for Thermodynamics. The evaluation involves the analysis of the enthalpy changes, Gibbs energy changes, and the entropy measurements for all key substances in the key network. A consistent set of thermochemical property values is given for BaO(cr), BaH2(cr), BaCl2(cr), BaCl2⋅2H2O(cr), Ba(NO3)2(cr), and BaCO3(cr,witherite), as well as reconstituted recommended process values with uncertainties for reactions involving these substances.