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Top 20 Most Read Articles
December 2008
The 20 articles with the most full-text downloads during the month, in descending order.
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Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons J. Phys. Chem. Ref. Data 37, 1855 (2008); http://dx.doi.org/10.1063/1.2955570 (142 pages) Online Publication Date: 23 October 2008
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Experimental thermochemical properties of benzene, toluene, and 63 polycyclic aromatic hydrocarbons, published within the period 1878–2008 (over 350 references), are reported. Available experimental data for the enthalpies of combustion used to calculate enthalpies of formation in the condensed state, combined with sublimation, vaporization, and fusion enthalpies, are critically evaluated. Whenever possible, recommended values for these thermochemical properties and for the enthalpies of formation in the gas state at T = 298.15 K are provided.
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Physical Properties of Ionic Liquids: Database and Evaluation J. Phys. Chem. Ref. Data 35, 1475 (2006); http://dx.doi.org/10.1063/1.2204959 (43 pages) Online Publication Date: 10 October 2006
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A comprehensive database on physical properties of ionic liquids (ILs), which was collected from 109 kinds of literature sources in the period from 1984 through 2004, has been presented. There are 1680 pieces of data on the physical properties for 588 available ILs, from which 276 kinds of cations and 55 kinds of anions were extracted. In terms of the collected database, the structure-property relationship was evaluated. The correlation of melting points of two most common systems, disubstituted imidazolium tetrafluoroborate and disubstituted imidazolium hexafluorophosphate, was carried out using a quantitative structure-property relationship method.
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Announcement: Online Manuscript Submission and Peer Review Via Peer X-Press J. Phys. Chem. Ref. Data 37, i (2008); http://dx.doi.org/10.1063/1.3009674 (1 page) Online Publication Date: 24 October 2008
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Wavelengths, Transition Probabilities, and Energy Levels for the Spectra of Sodium (Na I–Na XI) J. Phys. Chem. Ref. Data 37, 1659 (2008); http://dx.doi.org/10.1063/1.2943652 (105 pages) Online Publication Date: 10 September 2008
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Energy levels, with classifications and uncertainties, have been compiled for the spectra of the neutral atom and all positive ions of sodium (Z = 11). Wavelengths with classifications, intensities, and transition probabilities are also tabulated. In addition, ground states and ionization energies are listed. Where available, the hyperfine structure constants and the percentages of the leading components of the energy levels are included. For all ionization stages of sodium, at least some experimental data are available; however, for those for which only a few transitions have been measured, theoretical calculations or values obtained by isoelectronic fitting are reported. Similarly, theoretical or isoelectronically determined ionization energies are given when they are thought to be more accurate than the available experimental data would produce.
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CODATA recommended values of the fundamental physical constants: 2006 J. Phys. Chem. Ref. Data 37, 1187 (2008); http://dx.doi.org/10.1063/1.2844785 (98 pages) Online Publication Date: 15 July 2008
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This paper gives the 2006 self-consistent set of values of the basic constants and conversion factors of physics and chemistry recommended by the Committee on Data for Science and Technology (CODATA) for international use. Further, it describes in detail the adjustment of the values of the constants, including the selection of the final set of input data based on the results of least-squares analyses. The 2006 adjustment takes into account the data considered in the 2002 adjustment as well as the data that became available between 31 December 2002, the closing date of that adjustment, and 31 December 2006, the closing date of the new adjustment. The new data have led to a significant reduction in the uncertainties of many recommended values. The 2006 set replaces the previously recommended 2002 CODATA set and may also be found on the World Wide Web at physics.nist.gov/constants.
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Evaluated Kinetic Data for Combustion Modeling: Supplement II J. Phys. Chem. Ref. Data 34, 757 (2005); http://dx.doi.org/10.1063/1.1748524 (641 pages) Online Publication Date: 27 July 2005
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This compilation updates and expands two previous evaluations of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref Data 21, 411 (1992); 23, 847 (1994)]. The work has been carried out under the auspices of the IUPAC Commission on Chemical Kinetics and the UK Engineering and Physical Sciences Research Council. Individual data sheets are presented for most reactions but the kinetic data for reactions of C2, C, ethyl, i-propyl, t-butyl, and allyl radicals are summarized in tables. Each data sheet sets out relevant thermodynamic data, experimental kinetic data, references, recommended rate parameters with their error limits and a brief discussion of the reasons for their selection. Where appropriate the data are displayed on an Arrhenius diagram or by fall-off curves. Tables summarizing the recommended rate data and the thermodynamic data for the reactant and product species are given, and their sources referenced. As in the previous evaluations the reactions considered relate largely to the combustion in air of organic compounds containing up to three carbon atoms and simple aromatic compounds. Thus the data base has been expanded, largely by dealing with a substantial number of extra reactions within these general areas. © 2005 American Institute of Physics. |
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J. Phys. Chem. Ref. Data 31, 387 (2002); http://dx.doi.org/10.1063/1.1461829 (149 pages) Online Publication Date: 7 June 2002
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In 1995, the International Association for the Properties of Water and Steam (IAPWS) adopted a new formulation called “The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use”, which we abbreviate to IAPWS-95 formulation or IAPWS-95 for short. This IAPWS-95 formulation replaces the previous formulation adopted in 1984. This work provides information on the selected experimental data of the thermodynamic properties of water used to develop the new formulation, but information is also given on newer data. The article presents all details of the IAPWS-95 formulation, which is in the form of a fundamental equation explicit in the Helmholtz free energy. The function for the residual part of the Helmholtz free energy was fitted to selected data for the following properties: (a) thermal properties of the single-phase region (pρT) and of the vapor–liquid phase boundary (pσρ′ρ″T), including the phase-equilibrium condition (Maxwell criterion), and (b) the caloric properties specific isochoric heat capacity, specific isobaric heat capacity, speed of sound, differences in the specific enthalpy and in the specific internal energy, Joule–Thomson coefficient, and isothermal throttling coefficient. By applying modern strategies for optimizing the functional form of the equation of state and for the simultaneous nonlinear fitting to the data of all mentioned properties, the resulting IAPWS-95 formulation covers a validity range for temperatures from the melting line (lowest temperature 251.2 K at 209.9 MPa) to 1273 K and pressures up to 1000 MPa. In this entire range of validity, IAPWS-95 represents even the most accurate data to within their experimental uncertainty. In the most important part of the liquid region, the estimated uncertainty of IAPWS-95 ranges from ±0.001% to ±0.02% in density, ±0.03% to ±0.2% in speed of sound, and ±0.1% in isobaric heat capacity. In the liquid region at ambient pressure, IAPWS-95 is extremely accurate in density (uncertainty ⩽±0.0001%) and in speed of sound (±0.005%). In a large part of the gas region the estimated uncertainty in density ranges from ±0.03% to ±0.05%, in speed of sound it amounts to ±0.15% and in isobaric heat capacity it is ±0.2%. In the critical region, IAPWS-95 represents not only the thermal properties very well but also the caloric properties in a reasonable way. Special interest has been focused on the extrapolation behavior of the new formulation. At least for the basic properties such as pressure and enthalpy, IAPWS-95 can be extrapolated up to extremely high pressures and temperatures. In addition to the IAPWS-95 formulation, independent equations for vapor pressure, the densities, and the most important caloric properties along the vapor–liquid phase boundary, and for the pressure on the melting and sublimation curve, are given. Moreover, a so-called gas equation for densities up to 55 kg m−3 is also included. Tables of the thermodynamic properties calculated from the IAPWS-95 formulation are listed in the Appendix. © 2002 American Institute of Physics. |
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J. Phys. Chem. Ref. Data 37, 1997 (2008); http://dx.doi.org/10.1063/1.3005673 (12 pages) Online Publication Date: 14 November 2008
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Polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs) are of global concern due to their persistence, their tendency to bioaccumulate, and their extremely high toxicity. The fate of the PCDD/Fs in the environment is largely determined by their physical-chemical properties, such as solubility in water (SW, mol m−3), solubility in octanol (SO, mol m−3), and vapor pressure (P, Pa). It is not unusual that the range of reported values for a given property varies over several orders of magnitude, especially for the highly chlorinated congeners, and consequently, it is a challenge to select physical-chemical property data from the literature for use in chemical fate and risk assessments. In the current study, physical-chemical property data [P, SW, SO, Henry’s law constant (H), partitioning coefficients between octanol-water (KOW) and octanol-air (KOA)] for 15 DDs and 17 DFs at 293–299 K are compiled from the literature and evaluated to select literature derived values that are then adjusted to conform to thermodynamic constraints using a least-squares adjustment procedure. We also present an analysis of available data on internal energies of phase change (ΔUA, ΔUW, ΔUO, ΔUOW, ΔUAW, ΔUOA) at 298 K, which describe the temperature dependence of the partitioning properties. The final adjusted values (FAVs) derived from this study are recommended as physical-chemical property data for PCDD/Fs for use in environmental fate modeling. The FAVs for internal energies of phase change can be used as a first approximation for estimating properties at temperatures other than 298 K.
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Cross Sections for Electron Collisions with Oxygen Molecules J. Phys. Chem. Ref. Data 38, 1 (2009); http://dx.doi.org/10.1063/1.3025886 (20 pages) Online Publication Date: 12 December 2008
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Cross section data are collected and reviewed for electron collisions with oxygen molecules. Included are the cross sections for total and elastic scatterings, momentum transfer, excitations of rotational, vibrational, and electronic states, dissociation, ionization, electron attachment, and emission of radiations. For each process, the recommended values of the cross sections are presented, when possible. The literature has been surveyed through the end of 2007.
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J. Phys. Chem. Ref. Data 33, 1005 (2004); http://dx.doi.org/10.1063/1.1691451 (7 pages) Online Publication Date: 28 October 2004
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A simple extended corresponding-states principle is used to represent the vapor pressure of ammonia and trideuteroammonia from the triple point to critical point and to describe the available experimental data along with extrapolation beyond their ranges of available experimental data. This work takes advantage of the adoption of the ITS-90 temperature scale and of the new critical parameters obtained from the extended corresponding-states principle. The vapor pressure data are described within their scatter in the entire temperature range. Comparisons with the available data show that the extended corresponding-states principle may calculate the vapor-pressure values within 0.05%–0.1% The substance-dependent characteristic parameters are given, such as critical temperature, critical density, critical pressure, acentric factor, and aspherical factor. The values of the pressures, along with their first and second derivatives as a function of temperature over the entire region from the triple point to the critical point are tabulated and recommended for scientific and practical uses. © 2004 American Institute of Physics. |
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Cross Sections for Electron Collisions with Hydrogen Molecules J. Phys. Chem. Ref. Data 37, 913 (2008); http://dx.doi.org/10.1063/1.2838023 (19 pages) Online Publication Date: 31 March 2008
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Cross section data have been compiled for electron collisions with hydrogen molecules based on 71 references. Cross sections are collected and reviewed for total scattering, elastic scattering, momentum transfer, excitations of rotational, vibrational, and electronic states, dissociation, ionization, emission of radiation, and dissociative attachment. For each process, the recommended values of the cross section are presented for use. The literature has been surveyed through the end of 2006.
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J. Phys. Chem. Ref. Data 36, 1 (2007); http://dx.doi.org/10.1063/1.2360986 (18 pages) Online Publication Date: 8 February 2007
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All the currently available experimental permittivity data for pure water are used to derive an interpolation function that precisely represents ε(ν,t,) at standard atmospheric pressure, for frequencies and temperatures in the ranges 0 ⩽ ν ⩽ 25 THz and 0 ⩽ t ⩽ 100 °C. The permittivity data is represented in terms of relaxations and resonances processes. There are three relaxations in the microwave region and two resonances in the far infrared. The temperature dependence of the relaxation and resonance parameters are determined. For example, at 25 °C the three relaxation frequencies are 18.56 GHz, 167.83 GHz, 1.944 THz and the two resonance frequencies are 4.03 and 14.48 THz.
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J. Phys. Chem. Ref. Data 33, 1083 (2004); http://dx.doi.org/10.1063/1.1835321 (29 pages) Online Publication Date: 25 January 2005
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A simple empirical equation is presented for the estimation of closed-cup flash points for pure organic liquids. Data needed for the estimation of a flash point (FP) are the normal boiling point (Teb), the standard enthalpy of vaporization at 298.15 K [ΔvapH°(298.15 K)] of the compound, and the number of carbon atoms (n) in the molecule. The bounds for this equation are: −100 ⩽ FP(°C) ⩽ +200; 250 ⩽ Teb(K) ⩽ 650; 20 ⩽ Δvap H°(298.15 K)/(kJ mol−1) ⩽ 110; 1 ⩽ n ⩽ 21. Compared to other methods (empirical equations, structural group contribution methods, and neural network quantitative structure–property relationships), this simple equation is shown to predict accurately the flash points for a variety of compounds, whatever their chemical groups (monofunctional compounds and polyfunctional compounds) and whatever their structure (linear, branched, cyclic). The same equation is shown to be valid for hydrocarbons, organic nitrogen compounds, organic oxygen compounds, organic sulfur compounds, organic halogen compounds, and organic silicone compounds. It seems that the flash points of organic deuterium compounds, organic tin compounds, organic nickel compounds, organic phosphorus compounds, organic boron compounds, and organic germanium compounds can also be predicted accurately by this equation. A mean absolute deviation of about 3 °C, a standard deviation of about 2 °C, and a maximum absolute deviation of 10 °C are obtained when predictions are compared to experimental data for more than 600 compounds. For all these compounds, the absolute deviation is equal or lower than the reproductibility expected at a 95% confidence level for closed-cup flash point measurement. This estimation technique has its limitations concerning the polyhalogenated compounds for which the equation should be used with caution. The mean absolute deviation and maximum absolute deviation observed and the fact that the equation provides unbiaised predictions lead to the conclusion that several flash points have been reported erroneously, whatever the reason, in one or several reference compilations. In the following lists, the currently accepted flash points for bold compounds err, or probably err, on the hazardous side by at least 10 °C and for the nonbolded compounds, the currently accepted flash points err, or probably err, on the nonhazardous side by at least 10 °C: bicyclohexyl, sec-butylamine, tert-butylamine, 2-cyclohexen-1-one, ethanethiol, 1,3-cyclohexadiene, 1,4-pentadiene, methyl formate, acetonitrile, cinnamaldehyde, 1-pentanol, diethylene glycol, diethyl fumarate, diethyl phthalate, trimethylamine, dimethylamine, 1,6-hexanediol, propylamine, methanethiol, ethylamine, bromoethane, 1-bromopropane, tert-butylbenzene, 1-chloro-2-methylpropane, diacetone alcohol, diethanolamine, 2-ethylbutanal, and formic acid. For some other compounds, no other data than the currently accepted flash points are available. Therefore, it cannot be assessed that these flash point data are erroneous but it can be stated that they are probably erroneous. At least, they need experimental re-examination. They are probably erroneous by at least 15 °C: 1,3-cyclopentadiene, di-tert-butyl sulfide, dimethyl ether, dipropyl ether, 4-heptanone, bis(2-chloroethyl)ether, 1-decanol, 1-phenyl-1-butanone, furan, ethylcyclopentane, 1-heptanethiol, 2,5-hexanediol, 3-hexanone, hexanoic acid methyl ester, 4-methyl-1,3-pentadiene, propanoyl chloride, tetramethylsilane, thiacyclopentane, 1-chloro-2-methyl-1-propene, trans-1,3-pentadiene, 2,3-dimethylheptane, triethylenetetramine, methylal, N-ethylisopropylamine, 3-methyl-2-pentene, and 2,3-dimethyl-1-butene. © 2005 American Institute of Physics. |
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Handbook of Basic Atomic Spectroscopic Data J. Phys. Chem. Ref. Data 34, 1559 (2005); http://dx.doi.org/10.1063/1.1800011 (701 pages) Online Publication Date: 28 September 2005
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© 2005 American Institute of Physics. |
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Reference Data for the Density and Viscosity of Liquid Aluminum and Liquid Iron J. Phys. Chem. Ref. Data 35, 285 (2006); http://dx.doi.org/10.1063/1.2149380 (16 pages) Online Publication Date: 10 February 2006
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The available experimental data for the density and viscosity of liquid aluminum and iron have been critically examined with the intention of establishing a density and a viscosity standard. All experimental data have been categorized into primary and secondary data according to the quality of measurement specified by a series of criteria. The proposed standard reference correlations for the density of the aluminum and iron are characterized by standard deviations of 0.65% and 0.77% at the 95% confidence level, respectively. The overall uncertainty in the absolute values of the density is estimated to be one of ±0.7% for aluminum and 0.8% for iron, which is worse than that of the most optimistic claims but recognizes the unexplained discrepancies between different methods. The standard reference correlations for the viscosity of aluminum and iron are characterized by standard deviations of 13.7% and 5.7% at the 95% confidence level, respectively. The uncertainty in the absolute values of the viscosity of the two metals is thought to be no larger than the scatter between measurements made with different techniques and so can be said to be ±14% in the case of aluminum and ±6% in the case of iron. © 2006 American Institute of Physics. |
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Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry, Organic Species: Supplement VII J. Phys. Chem. Ref. Data 28, 191 (1999); http://dx.doi.org/10.1063/1.556048 (203 pages)
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This paper updates and extends part of the previous data base of critical evaluations of the kinetics and photochemistry of gas-phase chemical reactions of neutral species involved in atmospheric chemistry [J. Phys. Chem. Ref. Data 9, 295 (1980); 11, 327 (1982); 13, 1259 (1984); 18, 881 (1989); 21, 1125 (1992); 26, 521 (1997); 26, 1329 (1997)]. The present evaluation is limited to the organic family of atmospherically important reactions. The work has been carried out by the authors under the auspices of the IUPAC Subcommittee on Gas Phase Kinetic Data Evaluation for Atmospheric Chemistry. Data sheets have been prepared for 171 thermal and photochemical reactions, containing summaries of the available experimental data with notes giving details of the experimental procedures. For each thermal reaction, a preferred value of the rate coefficient at 298 K is given together with a temperature dependence where possible. The selection of the preferred value is discussed and estimates of the accuracies of the rate coefficients and temperature coefficients have been made for each reaction. For each photochemical reaction the data sheets list the preferred values of the photoabsorption cross sections and the quantum yields of the photochemical reactions together with comments on how they were selected. The data sheets are intended to provide the basic physical chemical data needed as input for calculations which model atmospheric chemistry. A table summarizing the preferred rate data is provided, together with an Appendix listing the available values of enthalpies of formation of the reactant and product species. © 1999 American Institute of Physics and American Chemical Society. |
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Energy Levels and Observed Spectral Lines of Xenon, Xe I through Xe LIV J. Phys. Chem. Ref. Data 33, 765 (2004); http://dx.doi.org/10.1063/1.1649348 (157 pages) Online Publication Date: 25 August 2004
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The energy levels and observed spectral lines of the xenon atom, in all stages of ionization for which experimental data are available, have been compiled. Sufficient data were found to generate level and line tables for Xe I–Xe XI, Xe XIX, Xe XXV–Xe XXIX, Xe XLIII–Xe XLV, and Xe LI–Xe LIV. For Xe LIII and Xe LIV theoretical values are compiled for the energy levels. In 15 of the other stages a few lines are reported. Experimental g factors are included for Xe I, Xe II, and Xe III. A value, either experimental, semiempirical, or theoretical, is included for the ionization energy of each ion. © 2004 by the U.S. Secretary of Commerce on behalf of the United States. All rights reserved. |
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Experimental Energy Levels of the Water Molecule J. Phys. Chem. Ref. Data 30, 735 (2001); http://dx.doi.org/10.1063/1.1364517 (97 pages)
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Experimentally derived energy levels are presented for 12248 vibration–rotation states of the H216O isotopomer of water, more than doubling the number in previous, disparate, compilations. For each level an error and reference to source data is given. The levels have been checked using energy levels derived from sophisticated variational calculations. These levels span 107 vibrational states including members of all polyads up to and including 8ν. Band origins, in some cases estimates, are presented for 101 vibrational modes. © 2001 American Institute of Physics. |
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Evaluation of Calculated and Measured Electron Inelastic Mean Free Paths Near Solid Surfaces J. Phys. Chem. Ref. Data 28, 19 (1999); http://dx.doi.org/10.1063/1.556035 (44 pages)
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An analysis is given of the consistency of calculated and measured electron inelastic mean free paths (IMFPs) near solid surfaces for electron energies between 50 and 104 eV, the energy range of relevance for surface analysis by Auger electron spectroscopy and x-ray photoelectron spectroscopy. This evaluation is based on IMFPs calculated from experimental optical data and on IMFPs measured by elastic-peak electron spectroscopy (EPES). We describe the methods used for the calculations and measurements, and we identify the various sources of uncertainty. Most of our evaluation is based on IMFPs for seven elemental solids (Al, Si, Ni, Cu, Ge, Ag, and Au) for which there were at least two sources of IMFP calculations and at least two sources of IMFP measurements for each solid. Our comparison of the calculated IMFPs showed a high degree of consistency for Al, Ni, Cu, Ag, and Au. The comparison of measured IMFPs showed greater scatter than for the calculated IMFPs, but reasonable consistency was found for the measured IMFPs of Cu and Ag. The measured IMFPs for four elements (Ni, Cu, Ag, and Au) showed good consistency with the corresponding calculated IMFPs. It is recommended that IMFPs for these four elements (determined from fits of a simple analytic expression to the calculated IMFPs for each element) be used as reference values in future EPES experiments. More limited comparisons have been made of calculated and measured IMFPs for four additional elements (Fe, Mo, W, and Pt) and of calculated IMFPs for six compounds (Al2O3, SiO2, KCl, poly(butene-1-sulfone), polyethylene, and polystyrene). © 1999 American Institute of Physics and American Chemical Society. |
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IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I J. Phys. Chem. Ref. Data 34, 573 (2005); http://dx.doi.org/10.1063/1.1724828 (84 pages) Online Publication Date: 27 May 2005
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This is the first part of a series of articles reporting critically evaluated thermochemical properties of selected free radicals. The present article contains datasheets for 11 radicals: CH, CH2(triplet), CH2(singlet), CH3, CH2OH, CH3O, CH3CO, C2H5O, C6H5CH2, OH, and NH2. The thermochemical properties discussed are the enthalpy of formation, as well as the heat capacity, integrated heat capacity, and entropy of the radicals. One distinguishing feature of the present evaluation is the systematic utilization of available kinetic, spectroscopic and ion thermochemical data as well as high-level theoretical results. © 2005 American Institute of Physics. |
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