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The 20 most cited articles over time based on CrossRef data.
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Binding Energies in Atomic Negative Ions: II J. Phys. Chem. Ref. Data 14, 731 (1985); http://dx.doi.org/10.1063/1.555735 (20 pages) | Cited 239 times
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This article updates a ten‐year‐old review of this subject [J. Chem. Phys. Ref. Data 4, 539 (1975)]. A survey of the electron affinity determinations for the elements up to Z=85 is presented, and based upon these data, a set of recommended electron affinities is established. Recent calculations of atomic electron affinities and the major semiempirical methods are discussed and compared with experiment. The experimental methods which yield electron binding energy data are described and intercompared. Fine structure splittings of these ions and excited state term energies are given. |
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The spectrum of molecular nitrogen J. Phys. Chem. Ref. Data 6, 113 (1977); http://dx.doi.org/10.1063/1.555546 (195 pages) | Cited 218 times
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This is a critical review and compilation of the observed and predicted spectroscopic data on the molecule N2 and its ions N2 −, N2 +, N2 2+, and the molecule N3. Each electronic band system is discussed in detail, and tables of band origins and heads are given. In addition to the gas phase electronic, electron and Raman spectra, there are also examined the spectra of condensed molecular nitrogen as well as the pressure‐ and field‐induced infrared and microwave absorption. Dissociation energy of N2, predissociations, and perturbations are discussed. Potential energy curves are given, as well as radiative lifetimes, f‐values, and Franck‐Condon integrals. Molecular constants are listed for the known electronic states. Electronic structure and theoretical calculations are reviewed. |
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J. Phys. Chem. Ref. Data 31, 387 (2002); http://dx.doi.org/10.1063/1.1461829 (149 pages) | Cited 170 times 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 17, 1 (1988); http://dx.doi.org/10.1063/1.555819 (8 pages) | Cited 130 times
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Two equations of state for the properties of steam, which are in the form of power series in pressure and density, are developed from the HGK84 formulation. These equations are of high accuracy in the equilibrium region where extensive measurements exist. They also accurately represent the extrapolated data in the metastable region between the vapor saturation and spinodal lines. The accuracy of the representations as a function of the number of terms of the series is presented. Their greatest utility is their use for high accuracy calculations that involve small to moderate departures from ideal‐gas behavior. Conversion relationships for the second through the tenth coefficients of the pressure and density series, which apply to the corresponding virial coefficients, are presented. The pressure and density expansions are advantageous for efficient numerical calculations of water vapor properties in the equilibrium and metastable regions. |
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Molecular structures of gas‐phase polyatomic molecules determined by spectroscopic methods J. Phys. Chem. Ref. Data 8, 619 (1979); http://dx.doi.org/10.1063/1.555605 (104 pages) | Cited 129 times
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Spectroscopic data related to the structures of polyatomic molecules in the gas phase have been reviewed, critically evaluated, and compiled. All reported bond distances and angles have been classified as equilibrium (re), average (rz), substitution (rs), or effective (ro) parameters, and have been given a quality rating which is a measure of the parameter uncertainty. The surveyed literature includes work from all of the areas of gas‐phase spectroscopy from which precise quantitative structural information can be derived. Introductory material includes definitions of the various types of parameters and a description of the evaluation procedure. |
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Natural widths of atomic K and L levels, Kα X‐ray lines and several KLL Auger lines J. Phys. Chem. Ref. Data 8, 329 (1979); http://dx.doi.org/10.1063/1.555595 (10 pages) | Cited 115 times
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Semi‐empirical values of the natural widths of K, L1, L2, and L3 levels, Kα1 and Kα2 x‐ray lines, and KL1L1, KL1L2 and KL2L3 Auger lines for the elements 10?Z?110 are presented in tables and grapahs. Level width Γi (i=K, L1,L2, L3) is obtained from the relation Γi=ΓR,i/ωi, using the theoretical radiative rate ΓR,i from Scofield’s relativistic, relaxed Hartree‐Fock calculation and the fluorescence yield ωi from Krause’s evaluation. X‐ray and Auger lines widths are calculated as the sums of pertinent level widths. This tabulation of natural level and line widths is internally consistent, and is compatible with all relevant experimental and theoretical information. Present semi‐empirical widths, especially those of Kα1 and Kα2 x‐rays, are compared with measured widths. Uncertainties of semi‐empirical values are estimated. |
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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) | Cited 111 times 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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Binding energies in atomic negative ions J. Phys. Chem. Ref. Data 4, 539 (1975); http://dx.doi.org/10.1063/1.555524 (38 pages) | Cited 108 times
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A survey of the electron affinity determinations for the elements up to Z=85 is presented, and based upon these data, a set of recommended electron affinities is established. Recent calculations of atomic electron affinities and the major semiempirical methods are discussed and compared with experiment. The experimental methods which yield quantitative electron binding energy data are described and intercompared Based primarily upon extrapolation techniques, fine structure splittings for these ions and excited state term energies are given. |
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J. Phys. Chem. Ref. Data 14, 1 (1985); http://dx.doi.org/10.1063/1.555747 (175 pages) | Cited 107 times
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A survey of the published values of heat capacity and enthalpy obtained from calorimetric measurements on the crystal, glass, and liquid phases of the first few members of homologous series expressed as polynomial functions of temperature were fit to selected data by a least squares procedure. Tables of smoothed values of thermodynamic properties, derived from these functions, are presented for 38 compounds. |
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Atomic radiative and radiationless yields for K and L shells J. Phys. Chem. Ref. Data 8, 307 (1979); http://dx.doi.org/10.1063/1.555594 (21 pages) | Cited 107 times
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The available body of information on (a) fluorescence, Auger, and Coster‐Kronig yields, (b) radiative and radiationless transition rates, (c) level widths, (d) x‐ray and Auger line widths, (e) x‐ray and Auger spectra, and (f) Coster‐Kronig energies has been used to generate an internally consistent set of values of atomic radiative and radiationless yields for the K shell (5 ?Z?110) and the L subshells (12 ?Z?110). Values of fluorescence yields ωk, ω1, ω2, ω3, Coster‐Kronig yields F1, F1.2, F1.3, F1.3, F2.3. Auger yields ak, a1, a2, a3, and effective fluorescence yields ν1 and ν2 are presented in tables and graphs. Estimates of uncertainties are given. Updated and expanded graphs of partial and total widths of K, L1, L2, and L3 levels are presented as well as a reference list of papers published since about 1972. |
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Atomic form factors, incoherent scattering functions, and photon scattering cross sections J. Phys. Chem. Ref. Data 4, 471 (1975); http://dx.doi.org/10.1063/1.555523 (68 pages) | Cited 102 times
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Tabulations are presented of the atomic form factor, F (α,Z), and the incoherent scattering function, S (x,Z), for values of x (=sin ϑ/2)/λ) from 0.005 Å−1 to 109 Å−1, for all elements A=1 to 100. These tables are constructed from available state‐of‐the‐art theoretical data, including the Pirenne formulas for Z=1, configuration‐into action results by Brown using Brown‐Fontana and Weiss correlated wavefunctions for Z=2 to 6 non‐relativistic Hartree‐Fock results by Cromer for Z=7 to 100 and a relativistic K‐shell analytic expression for F (x,Z) by Bethe Levinger for x≳10 Å−1 for all elements Z=2 to 100. These tabulated values are graphically compared with available photon scattering angular distribution measurements. Tables of coherent (Rayleigh) and incoherent (Compton) total scattering cross sections obtained by numerical integration over combinations of F2(x,Z) with the Thomson formula and S (x,Z) with the Klum‐Nishina Formual, respectively, are presented for all elements Z=1 to 100, for photon energies 100 eV (λ=124 Å) to 100 MeV (0.000124 Å). The incoherent scattering cross sections also include the radiative and double‐Compton corrections as given by Mork. Similar tables are presented for the special cases of terminally‐bonded hydrogen and for the H2 molecule, interpolated and extrapolated from values calculated by Stewart et al., and by Bentley and Stewart using Kolos‐Roothaan wavefunctions. |
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Evaluated Kinetic Data for Combustion Modelling J. Phys. Chem. Ref. Data 21, 411 (1992); http://dx.doi.org/10.1063/1.555908 (324 pages) | Cited 99 times
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This compilation contains critically evaluated kinetic data on elementary homogeneous gas phase chemical reactions for use in modelling combustion processes. Data sheets are presented for some 196 reactions. Each data sheet sets out relevant thermodynamic data, rate coefficient measurements, an assessment of the reliability of the data, references, and recommended rate parameters. Tables summarizing the preferred rate data are also given. The reactions considered are limited largely to those involved in the combustion of methane and ethane in air but a few reactions relevant to the chemistry of exhaust gases and to the combustion of aromatic compounds are also included. |
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J. Phys. Chem. Ref. Data 20, 557 (1991); http://dx.doi.org/10.1063/1.555889 (17 pages) | Cited 98 times
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Graphical and tabulated data and the associated bibliography are presented for cross sections for elastic, excitation, and ionization collisions of N+, N+2, N, and N2 with N2 and for Ar+ and Ar with Ar for laboratory energies from 0.1 eV to 10 keV. Where appropriate, drift velocities and reaction or excitation coefficients are calculated from the cross sections and recommended for use in analyses of swarm experiments and electrical discharges. In the case of N+ in N2, cross sections for momentum transfer, charge transfer, electronic excitation, and electron production are recommended. Drift velocity calculations predict runaway for N+ in N2 for electric field to gas density ratios E/n greater than 4.3×103 Td, where 1 Td (townsend)=10−21 V m2. For N+2 in N2, the cross sections include those for N+ and N+3 formation, electronic excitation, and electron production. Drift velocities and average cross sections are calculated for E/n≥500 Td. In the case of N in N2, only cross sections for momentum transfer are recommended. For N2 in N2, cross sections for momentum transfer, electronic excitation, and electron production are recommended. Collisions of electronically excited states with N2 are not included. For Ar+ in Ar, cross sections for charge transfer, electronic excitation, and electron production are recommended. For Ar in Ar, cross sections for momentum transfer, electronic excitation, and electron production are recommended. |
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Electron Interactions With SF6 J. Phys. Chem. Ref. Data 29, 267 (2000); http://dx.doi.org/10.1063/1.1288407 (64 pages) | Cited 95 times
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Sulfur hexafluoride (SF6) is commonly used as a gaseous dielectric and as a plasma etching gas. In this work, the state of knowledge on electron-interaction cross sections and electron-swarm parameters in SF6 is comprehensively reviewed and critically assessed. Cross sections are presented and discussed for the following scattering processes: total electron scattering; differential elastic; elastic integral; elastic momentum; total vibrational; total and partial ionization; total dissociative and nondissociative electron attachment; and dissociation into neutrals. Coefficients for electron-impact ionization, effective ionization, electron attachment, electron drift, and electron diffusion are also reviewed and assessed. In addition, complementary information on the electronic and molecular structure of the SF6 molecule and on electron detachment and ion transport in parent SF6 gas is provided that allows a better understanding of the nature of the cross sections and swarm parameters. The assessed data are used to deduce cross sections and coefficients for which there exist no direct measurements at the present time. The present work on electron interactions with the SF6 molecule reveals a rather simple picture which can be summarized as follows: (1) Elastic electron scattering is the most significant electron scattering process over the electron energy range from ∼ 0.01 to ∼ 1000 eV. (2) Below 15 eV the most distinct inelastic energy-loss process is vibrational excitation—direct dipole excitation involving the ν3 mode and indirect vibrational excitation via negative ion states involving the ν1 mode. (3) Below ∼ 0.1 eV electron attachment forming SF6− is the most dominant interaction (along with elastic scattering). Above this energy, the cross sections for dissociative electron attachment forming fragment anions [principally SFx− (x = 3, 4, and 5) and F−] are appreciable, with the room temperature total electron attachment cross section dominated by the formation of SF5− between ∼ 0.3 and 1.5 eV and by the formation of F− beyond ∼ 2.0 eV. (4) Above ∼ 16 eV dissociative ionization becomes significant, generating principally SFx+ (x = 1, 3, 4, and 5) and F+ positive-ion fragments which, together with elastic electron scattering, makes up most of the total electron scattering cross section. (5) Electron-impact dissociation into neutral fragments SFx (x = 1, 2, and 3) and F occurs above ∼ 15 eV, with cross section values potentially exceeding those for ionization for electron energies near 20 eV. (6) The total electron scattering cross section exhibits distinct structure due to negative-ion resonances near 0.0, 2.5, 7.0, and 11.9 eV. The most significant data needs are for direct measurements of vibrational excitation cross sections, for cross sections for electron-impact dissociation into neutral fragments, and for the momentum transfer cross section at low energies. © 2000 American Institute of Physics and American Chemical Society. |
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Binding Energies in Atomic Negative Ions: III J. Phys. Chem. Ref. Data 28, 1511 (1999); http://dx.doi.org/10.1063/1.556047 (23 pages) | Cited 90 times
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This article updates a 14 yr old review on this subject [J. Phys. Chem. Ref. Data 14, 731 (1985)]. A survey of the electron affinity determinations for the elements up to Z = 94 is presented, and based upon these data, a set of recommended electron affinities is established. New developments in the experimental methods which yield accurate electron binding energies are described. Fine structure splittings and excited state energies of negative ions as well as lifetimes of metastable states are given. Progress in theoretical calculations of atomic electron affinities is documented by comparison with reliable experimental data. © 1999 American Institute of Physics and American Chemical Society. |
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Data on Internal Rarefied Gas Flows J. Phys. Chem. Ref. Data 27, 657 (1998); http://dx.doi.org/10.1063/1.556019 (50 pages) | Cited 88 times
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The present review, containing 178 references, is dedicated to one of the largest and most important branches of the rarefied gas dynamics, namely internal flows. A critical analysis of the corresponding numerical data and analytical results available in the literature was made. The most reliable data were selected and tabulated. The review will be useful as a reference for mathematicians, physicists and aerodynamicists interested in rarefied gas flows. In this paper the complete ranges of the main parameters, determining rarefied gas flows through a capillary, are covered. The capillary length varies from zero, when the capillary degenerates into a thin orifice, to infinity when the end effects can be neglected. The Knudsen number, characterizing the gas rarefaction, varies from zero when the gas is considered as a continuous medium to infinity when the intermolecular collisions can be discounted. The pressure and temperature drops on the capillary ends vary from the small values when the linear theory is valid to the large values when the nonlinear equations must be applied. The influence of the gas–surface interaction is considered. © 1998 American Institute of Physics and American Chemical Society. |
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Thermochemical Data on Gas‐Phase Ion‐Molecule Association and Clustering Reactions J. Phys. Chem. Ref. Data 15, 1011 (1986); http://dx.doi.org/10.1063/1.555757 (61 pages) | Cited 81 times
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A comprehensive tabulation of the standard enthalpy change, ΔH°, entropy change, ΔS°, and free energy change, ΔG°, for the formation of ion clusters from ion‐molecule association reactions is given. The experimental methods which are used to derive the data are briefly discussed. For some experiments, dissociation energies of ion clusters are reported and listed under the category of ΔH°. The relationship between ΔH° and dissociation energy is discussed in the text. |
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Chemical Kinetic Data Base for Combustion Chemistry. Part I. Methane and Related Compounds J. Phys. Chem. Ref. Data 15, 1087 (1986); http://dx.doi.org/10.1063/1.555759 (193 pages) | Cited 80 times
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This document contains evaluated data on the kinetics and thermodynamic properties of species that are of importance in methane pyrolysis and combustion. Specifically, the substances considered include H, H2, O, O2, OH, HO2, H2O2, H2O, CH4, C2H6, HCHO, CO2, CO, HCO, CH3, C2H5, C2H4, C2H3, C2H2, C2H, CH3CO, CH3O2, CH3O, singlet CH2, and triplet CH2. All possible reactions are considered. In arriving at recommended values, first preference is given to experimental measurements. Where data do not exist, a best possible estimate is given. In making extrapolations, extensive use is made RRKM calculations for the pressure dependence of unimolecular processes and the BEBO method for hydrogen transfer reactions. In the total absence of data, recourse is made to the principle of detailed balancing, thermokinetic estimates, or comparisons with analogous reactions. The temperature range covered is 300–2500 K and the density range 1×1016–1×1021 molecules/cm3. This data base forms a subset of the chemical kinetic data base for all combustion chemistry processes. Additions and revisions will be issued periodically. |
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J. Phys. Chem. Ref. Data 21, 1125 (1992); http://dx.doi.org/10.1063/1.555918 (444 pages) | Cited 75 times
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This paper updates and extends previous critical evaluations of the kinetics and photochemistry of gas phase chemical reactions of neutral species involved in atomosphere chemistry [J. Phys. Chem. Ref. Data 9, 295 (1980); 11, 327 (1982); 13, 1259 (1984); 18, 881 (1989)]. 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 489 thermal and photochemical reactions, containing summaries of the available experimental data with notes giving details of the experimental procedures. For each 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. The data sheets are intended to provide the basic physical chemistry 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 data on enthalpies of formation of the reactant and product species. |
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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) | Cited 69 times 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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