This study outlines an extensive investigation of crystallographic data and thermodynamic properties (including solid-solid transition and fusion) for sodium dichromate, potassium dichromate, sodium dimolybdate, potassium dimolybdate, sodium ditungstate, and potassium ditungstate. A thorough literature review was conducted to obtain a good understanding of the data available in the literature, and a critical and complete evaluation has been performed from room temperature to above the melting temperatures. This work is one of the key steps towards the development of a thermodynamic model for the Na+, K+//Cl−, SO42−, CO32−, CrO42−, Cr2O72−, MoO42−, Mo2O72−, WO42−, W2O72−, O2− system, relevant for high temperature corrosion in atmospheres containing O–H–S–C–Cl and alkali salts.
{"title":"Critical Evaluation of the Thermodynamic Properties of Na2Cr2O7, K2Cr2O7, Na2Mo2O7, K2Mo2O7, Na2W2O7, and K2W2O7","authors":"Sara Benalia, Patrice Chartrand, C. Robelin","doi":"10.1063/5.0154613","DOIUrl":"https://doi.org/10.1063/5.0154613","url":null,"abstract":"This study outlines an extensive investigation of crystallographic data and thermodynamic properties (including solid-solid transition and fusion) for sodium dichromate, potassium dichromate, sodium dimolybdate, potassium dimolybdate, sodium ditungstate, and potassium ditungstate. A thorough literature review was conducted to obtain a good understanding of the data available in the literature, and a critical and complete evaluation has been performed from room temperature to above the melting temperatures. This work is one of the key steps towards the development of a thermodynamic model for the Na+, K+//Cl−, SO42−, CO32−, CrO42−, Cr2O72−, MoO42−, Mo2O72−, WO42−, W2O72−, O2− system, relevant for high temperature corrosion in atmospheres containing O–H–S–C–Cl and alkali salts.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"84 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139025966","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Sara Benalia, F. Tesfaye, Daniel Lindberg, David Sibarani, Leena Hupa, Patrice Chartrand, C. Robelin
This paper evaluates crystallographic data and thermodynamic properties for sodium chromate, potassium chromate, sodium molybdate, potassium molybdate (K2MoO4), sodium tungstate, and potassium tungstate collected from the literature. A thorough literature review was carried out to obtain a good understanding of the available data, and a critical evaluation has been performed from room temperature to above the melting temperatures. Also, the solid–solid transition and melting properties of the six pure salts were measured by differential scanning calorimetry, and high-temperature x-ray powder diffraction measurements were performed to determine the crystal structures and space groups associated with the phases of K2MoO4. This work is the first step towards the development of a thermodynamic model for the Na+, K+//Cl−, SO42−, CO32−, CrO42−, Cr2O72−, MoO42−, Mo2O72−, WO42−, W2O72−, O2− system that is relevant for high temperature corrosion in atmospheres containing O–H–S–C–Cl and alkali salts.
{"title":"Critical Evaluation and Calorimetric Study of the Thermodynamic Properties of Na2CrO4, K2CrO4, Na2MoO4, K2MoO4, Na2WO4, and K2WO4","authors":"Sara Benalia, F. Tesfaye, Daniel Lindberg, David Sibarani, Leena Hupa, Patrice Chartrand, C. Robelin","doi":"10.1063/5.0154609","DOIUrl":"https://doi.org/10.1063/5.0154609","url":null,"abstract":"This paper evaluates crystallographic data and thermodynamic properties for sodium chromate, potassium chromate, sodium molybdate, potassium molybdate (K2MoO4), sodium tungstate, and potassium tungstate collected from the literature. A thorough literature review was carried out to obtain a good understanding of the available data, and a critical evaluation has been performed from room temperature to above the melting temperatures. Also, the solid–solid transition and melting properties of the six pure salts were measured by differential scanning calorimetry, and high-temperature x-ray powder diffraction measurements were performed to determine the crystal structures and space groups associated with the phases of K2MoO4. This work is the first step towards the development of a thermodynamic model for the Na+, K+//Cl−, SO42−, CO32−, CrO42−, Cr2O72−, MoO42−, Mo2O72−, WO42−, W2O72−, O2− system that is relevant for high temperature corrosion in atmospheres containing O–H–S–C–Cl and alkali salts.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" 6","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138616149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The database of the European Chemicals Agency (ECHA) is one of the most important databases that contains physicochemical properties, also because these data are used for the regulation of chemicals in the European Economic Area. The present study investigates the availability and quality of the data in the ECHA database for the logarithmic octanol–water partition coefficient (log10 KOW), solubility in water (SW), vapor pressure (pV), air–water partition coefficient, boiling point (Tb), second-order rate constant for the degradation with OH radicals, and the soil adsorption coefficient. For the evaluation of the data, calculations were run with COSMOtherm for the majority of the mono-constituent, neutral organic substances that are fully registered under the EU Regulation on the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH). The COSMOtherm data were evaluated against data from the PHYSPROP database, a manually curated database of experimental property data, to ensure that the COSMOtherm data were free of systematic errors. The comparison between COSMOtherm and the experimental data in the ECHA database showed that the data agree (within some variability) for many of the endpoints. However, there are also certain ranges with substantial discrepancies. These include log10 KOW > 8, SW < 10−3 mg/l, pV < 10−6 Pa, and Tb > 400 °C. The deviations between the non-experimental data and the COSMOtherm values are for all endpoints on average higher than the deviations between the experimental data and the COSMOtherm values. With this study, we provide COSMOtherm data for more than 4400 substances that can be used in the future for the hazard and risk assessment of these chemicals.
{"title":"Evaluation of Physicochemical Property Data in the ECHA Database","authors":"Juliane Glüge, Martin Scheringer","doi":"10.1063/5.0153030","DOIUrl":"https://doi.org/10.1063/5.0153030","url":null,"abstract":"The database of the European Chemicals Agency (ECHA) is one of the most important databases that contains physicochemical properties, also because these data are used for the regulation of chemicals in the European Economic Area. The present study investigates the availability and quality of the data in the ECHA database for the logarithmic octanol–water partition coefficient (log10 KOW), solubility in water (SW), vapor pressure (pV), air–water partition coefficient, boiling point (Tb), second-order rate constant for the degradation with OH radicals, and the soil adsorption coefficient. For the evaluation of the data, calculations were run with COSMOtherm for the majority of the mono-constituent, neutral organic substances that are fully registered under the EU Regulation on the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH). The COSMOtherm data were evaluated against data from the PHYSPROP database, a manually curated database of experimental property data, to ensure that the COSMOtherm data were free of systematic errors. The comparison between COSMOtherm and the experimental data in the ECHA database showed that the data agree (within some variability) for many of the endpoints. However, there are also certain ranges with substantial discrepancies. These include log10 KOW &gt; 8, SW &lt; 10−3 mg/l, pV &lt; 10−6 Pa, and Tb &gt; 400 °C. The deviations between the non-experimental data and the COSMOtherm values are for all endpoints on average higher than the deviations between the experimental data and the COSMOtherm values. With this study, we provide COSMOtherm data for more than 4400 substances that can be used in the future for the hazard and risk assessment of these chemicals.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"23 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135858158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This Review Article compares new experimental and corresponding semiclassical Stark broadened data for non-hydrogenic spectral lines of neutral atoms and positive ions. This Review covers the period 2008 until the end of 2020 and presents the continuation of previous critical reviews from 1976 (two), 1984 (two), 1990, 2002, and one from 2009. This Review reports the Stark broadening parameters of 1665 spectral lines belonging to 35 elements with 61 different atomic and ion species. The data are taken from 60 papers. Experimental data are arranged by elements and spectra, and these are reported in tables in alphabetical and numerical order, respectively. Each experimental Stark broadening parameter is followed with estimated accuracy. The experimental Stark broadening and shift data presented in the tables are compared with the corresponding semiclassical results available in the literature. In addition, for comparison experiments versus semiclassical theoretical Stark broadening parameters, a numerically improved theoretical approach developed based on Griem and co-workers’ theory is used to evaluate Stark widths and shifts of all studied lines whenever required atomic energy levels data and transition probabilities are available. At the end of the text report, for each analyzed neutral or ion species, the information about the location of the same species data in preceding reviews is given.
{"title":"Experimental and Semiclassical Stark Widths and Shifts for Spectral Lines of Neutral and Ionized Atoms (A Critical Review of Experimental and Semiclassical Data for the Period 2008 Through 2020)","authors":"S. Djurović, B. Blagojević, N. Konjević","doi":"10.1063/5.0147933","DOIUrl":"https://doi.org/10.1063/5.0147933","url":null,"abstract":"This Review Article compares new experimental and corresponding semiclassical Stark broadened data for non-hydrogenic spectral lines of neutral atoms and positive ions. This Review covers the period 2008 until the end of 2020 and presents the continuation of previous critical reviews from 1976 (two), 1984 (two), 1990, 2002, and one from 2009. This Review reports the Stark broadening parameters of 1665 spectral lines belonging to 35 elements with 61 different atomic and ion species. The data are taken from 60 papers. Experimental data are arranged by elements and spectra, and these are reported in tables in alphabetical and numerical order, respectively. Each experimental Stark broadening parameter is followed with estimated accuracy. The experimental Stark broadening and shift data presented in the tables are compared with the corresponding semiclassical results available in the literature. In addition, for comparison experiments versus semiclassical theoretical Stark broadening parameters, a numerically improved theoretical approach developed based on Griem and co-workers’ theory is used to evaluate Stark widths and shifts of all studied lines whenever required atomic energy levels data and transition probabilities are available. At the end of the text report, for each analyzed neutral or ion species, the information about the location of the same species data in preceding reviews is given.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"62 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135428909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Giovanni Garberoglio, Christof Gaiser, Roberto M. Gavioso, Allan H. Harvey, Robert Hellmann, Bogumił Jeziorski, Karsten Meier, Michael R. Moldover, Laurent Pitre, Krzysztof Szalewicz, Robin Underwood
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical quantities – in particular, virial and transport coefficients – can be computed from first principles without uncontrolled approximations and with rigorously propagated uncertainties. In the case of helium, computational results have accuracies that exceed the best experimental data by at least one order of magnitude and are suitable to be used in primary metrology. The availability of ab initio virial and transport coefficients contributed to the recent SI definition of temperature by facilitating measurements of the Boltzmann constant with unprecedented accuracy. Presently, they enable the development of primary standards of thermodynamic temperature in the range 2.5–552 K and pressure up to 7 MPa using acoustic gas thermometry, dielectric constant gas thermometry, and refractive index gas thermometry. These approaches will be reviewed, highlighting the effect of first-principles data on their accuracy. The recent advances in electronic structure calculations that enabled highly accurate solutions for the many-body interaction potentials and polarizabilities of atoms – particularly helium – will be described, together with the subsequent computational methods, most often based on quantum statistical mechanics and its path-integral formulation, that provide thermophysical properties and their uncertainties. Similar approaches for molecular systems, and their applications, are briefly discussed. Current limitations and expected future lines of research are assessed.
{"title":"<i>Ab Initio</i> Calculation of Fluid Properties for Precision Metrology","authors":"Giovanni Garberoglio, Christof Gaiser, Roberto M. Gavioso, Allan H. Harvey, Robert Hellmann, Bogumił Jeziorski, Karsten Meier, Michael R. Moldover, Laurent Pitre, Krzysztof Szalewicz, Robin Underwood","doi":"10.1063/5.0156293","DOIUrl":"https://doi.org/10.1063/5.0156293","url":null,"abstract":"Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical quantities – in particular, virial and transport coefficients – can be computed from first principles without uncontrolled approximations and with rigorously propagated uncertainties. In the case of helium, computational results have accuracies that exceed the best experimental data by at least one order of magnitude and are suitable to be used in primary metrology. The availability of ab initio virial and transport coefficients contributed to the recent SI definition of temperature by facilitating measurements of the Boltzmann constant with unprecedented accuracy. Presently, they enable the development of primary standards of thermodynamic temperature in the range 2.5–552 K and pressure up to 7 MPa using acoustic gas thermometry, dielectric constant gas thermometry, and refractive index gas thermometry. These approaches will be reviewed, highlighting the effect of first-principles data on their accuracy. The recent advances in electronic structure calculations that enabled highly accurate solutions for the many-body interaction potentials and polarizabilities of atoms – particularly helium – will be described, together with the subsequent computational methods, most often based on quantum statistical mechanics and its path-integral formulation, that provide thermophysical properties and their uncertainties. Similar approaches for molecular systems, and their applications, are briefly discussed. Current limitations and expected future lines of research are assessed.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135298347","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Solubility data are compiled and reviewed for 19 alkanedioc and alkenedioic acids dissolved in neat organic solvents and well-defined binary organic and aqueous–organic solvent mixtures. The compiled solubility data were retrieved from the published chemical, engineering, and pharmaceutical literature covering the period between 1910 and the beginning of 2021.
{"title":"IUPAC-NIST Solubility Data Series. 105. Solubility of Solid Alkanoic Acids, Alkenoic Acids, Alkanedioic Acids, and Alkenedioic Acids Dissolved in Neat Organic Solvents, Organic Solvent Mixtures, and Aqueous–Organic Solvent Mixtures. III. Alkanedioic Acids and Alkenedioic Acids","authors":"W. E. Acree, W. Waghorne","doi":"10.1063/5.0158382","DOIUrl":"https://doi.org/10.1063/5.0158382","url":null,"abstract":"Solubility data are compiled and reviewed for 19 alkanedioc and alkenedioic acids dissolved in neat organic solvents and well-defined binary organic and aqueous–organic solvent mixtures. The compiled solubility data were retrieved from the published chemical, engineering, and pharmaceutical literature covering the period between 1910 and the beginning of 2021.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46970675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
L. Xing, Xiao-Juan Feng, Ming-Hao Si, Jin-Tao Zhang, Hong Lin, K. Gillis, M. Moldover
We review recent determinations of the Boltzmann constant kB and the differences T − T90 that used cylindrical acoustic gas thermometry (c-AGT). These determinations measured the acoustic resonance frequencies of argon gas enclosed by metal-walled, cylindrical cavities. (Here, T is the thermodynamic temperature and T90 is the temperature measured on the International Temperature Scale of 1990, ITS-90.) In the range 234–303 K, the standard uncertainty of c-AGT ranges from 1.9 × 10−6T to 2.6 × 10−6T. This uncertainty is much smaller than the errors in ITS-90; therefore, c-AGT can help improve ITS-90. Moreover, we are extending c-AGT up to 1358 K. With increasing temperatures, c-AGT becomes advantageous relative to AGT based on quasi-spherical cavities because long cylindrical cavities (1) naturally fit into cylindrical heat pipes or multi-shelled thermostats; (2) provide the immersion required by transfer temperature standards, such as long-stemmed platinum resistance thermometers; and (3) have more useful, low-frequency acoustic resonances. In preparation for high-temperature c-AGT, we identified suitable materials for fabricating cylindrical cavities and we developed techniques for measuring acoustic resonance frequencies using sources and detectors outside the high-temperature thermostat. We also considered alternative test gases and optimal dimensions of cavities.
{"title":"Cylindrical Acoustic Gas Thermometry","authors":"L. Xing, Xiao-Juan Feng, Ming-Hao Si, Jin-Tao Zhang, Hong Lin, K. Gillis, M. Moldover","doi":"10.1063/5.0139385","DOIUrl":"https://doi.org/10.1063/5.0139385","url":null,"abstract":"We review recent determinations of the Boltzmann constant kB and the differences T − T90 that used cylindrical acoustic gas thermometry (c-AGT). These determinations measured the acoustic resonance frequencies of argon gas enclosed by metal-walled, cylindrical cavities. (Here, T is the thermodynamic temperature and T90 is the temperature measured on the International Temperature Scale of 1990, ITS-90.) In the range 234–303 K, the standard uncertainty of c-AGT ranges from 1.9 × 10−6T to 2.6 × 10−6T. This uncertainty is much smaller than the errors in ITS-90; therefore, c-AGT can help improve ITS-90. Moreover, we are extending c-AGT up to 1358 K. With increasing temperatures, c-AGT becomes advantageous relative to AGT based on quasi-spherical cavities because long cylindrical cavities (1) naturally fit into cylindrical heat pipes or multi-shelled thermostats; (2) provide the immersion required by transfer temperature standards, such as long-stemmed platinum resistance thermometers; and (3) have more useful, low-frequency acoustic resonances. In preparation for high-temperature c-AGT, we identified suitable materials for fabricating cylindrical cavities and we developed techniques for measuring acoustic resonance frequencies using sources and detectors outside the high-temperature thermostat. We also considered alternative test gases and optimal dimensions of cavities.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45785338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
An analysis of experimental measurements of the properties of chlorine dioxide gives ΔfG°(OClO·, g) = 116.3 ± 2.0, ΔfH°(OClO·, g) = 98.5 ± 2.0 kJ mol−1, ΔfG°(ClOO·, g) = 112.5 ± 1.5, and ΔfH°(ClOO·, g) = 98.3 ± 1.5 kJ mol−1. An analysis of OClO· solubility measurements gives Ksol = 1.01 ± 0.15 mol l−1 atm−1, ΔsolH = −28.9 ± 1.5 kJ mol−1, and ΔsolS = −96.9 ± 4 J mol−1 K−1. The uncertainties provided in this paper are expanded uncertainties U or 2 σ (95% confidence internal). These results and the redox potential E°(OClO·, aq/ClO2−, aq) = 0.935 ± 0.02 V give ΔfG°(ClO2−, aq) = 26.1 ± 4.0 kJ mol−1, value significantly larger than the value in the NBS Tables of Chemical Thermodynamic Properties.
{"title":"Thermodynamic Properties of Chlorine Dioxides and Chlorite Ions","authors":"G. Schmitz","doi":"10.1063/5.0157581","DOIUrl":"https://doi.org/10.1063/5.0157581","url":null,"abstract":"An analysis of experimental measurements of the properties of chlorine dioxide gives ΔfG°(OClO·, g) = 116.3 ± 2.0, ΔfH°(OClO·, g) = 98.5 ± 2.0 kJ mol−1, ΔfG°(ClOO·, g) = 112.5 ± 1.5, and ΔfH°(ClOO·, g) = 98.3 ± 1.5 kJ mol−1. An analysis of OClO· solubility measurements gives Ksol = 1.01 ± 0.15 mol l−1 atm−1, ΔsolH = −28.9 ± 1.5 kJ mol−1, and ΔsolS = −96.9 ± 4 J mol−1 K−1. The uncertainties provided in this paper are expanded uncertainties U or 2 σ (95% confidence internal). These results and the redox potential E°(OClO·, aq/ClO2−, aq) = 0.935 ± 0.02 V give ΔfG°(ClO2−, aq) = 26.1 ± 4.0 kJ mol−1, value significantly larger than the value in the NBS Tables of Chemical Thermodynamic Properties.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44921480","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mi-Young Song, Hyuck Cho, G. Karwasz, V. Kokoouline, J. Tennyson
Electron collision cross section data are complied from the literature for electron collisions with the nitrogen molecules, N2, N2+, and N2*. Cross sections are collected and reviewed for total scattering, elastic scattering, momentum transfer, rotational excitation, vibrational excitation, electronic excitation, dissociative processes, and ionization. The literature has been surveyed up to the end of 2021. For each of these processes, the recommended values of the cross sections are presented.
{"title":"Cross Sections for Electron Collisions with N2, N2*, and N2+","authors":"Mi-Young Song, Hyuck Cho, G. Karwasz, V. Kokoouline, J. Tennyson","doi":"10.1063/5.0150618","DOIUrl":"https://doi.org/10.1063/5.0150618","url":null,"abstract":"Electron collision cross section data are complied from the literature for electron collisions with the nitrogen molecules, N2, N2+, and N2*. Cross sections are collected and reviewed for total scattering, elastic scattering, momentum transfer, rotational excitation, vibrational excitation, electronic excitation, dissociative processes, and ionization. The literature has been surveyed up to the end of 2021. For each of these processes, the recommended values of the cross sections are presented.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49018117","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
L. Coudert, S. Mikhailenko, A. Campargue, G. Mellau
Line position and line intensity analyses are carried out for the H218O isotopic species of the water molecule. Both datasets involve the five lowest lying vibrational states. For the line position analysis, the dataset includes infrared and far infrared transitions recorded in this work using high-temperature Fourier transform emission spectroscopy. Also included are already published infrared, far infrared, microwave, terahertz, Doppler-free combination differences, and kHz accuracy lines. The fitting is carried out with the bending–rotation approach and allows us to reproduce 12 858 line positions involving levels with J ≤ 20 and Ka ≤ 18, with a unitless standard deviation of 1.9, varying 207 spectroscopic parameters. For the line intensity analysis, far infrared line intensities measured in this work using Fourier transform spectroscopy in addition to previously measured line intensities are fitted. 5612 line intensities are accounted for with a unitless standard deviation of 1.5. The results from both analyses are used to build a line list for atmospherical purposes, spanning the 2–5000 cm−1 spectral range and containing 7593 lines. This line list and calculated energies and line intensities are compared to those already published.
{"title":"Line Position and Line Intensity Modelings of\u0000 H218O up to the First Triad\u0000 and J = 20","authors":"L. Coudert, S. Mikhailenko, A. Campargue, G. Mellau","doi":"10.1063/5.0152187","DOIUrl":"https://doi.org/10.1063/5.0152187","url":null,"abstract":"Line position and line intensity analyses are carried out for the H218O isotopic species of the water molecule. Both datasets involve the five lowest lying vibrational states. For the line position analysis, the dataset includes infrared and far infrared transitions recorded in this work using high-temperature Fourier transform emission spectroscopy. Also included are already published infrared, far infrared, microwave, terahertz, Doppler-free combination differences, and kHz accuracy lines. The fitting is carried out with the bending–rotation approach and allows us to reproduce 12 858 line positions involving levels with J ≤ 20 and Ka ≤ 18, with a unitless standard deviation of 1.9, varying 207 spectroscopic parameters. For the line intensity analysis, far infrared line intensities measured in this work using Fourier transform spectroscopy in addition to previously measured line intensities are fitted. 5612 line intensities are accounted for with a unitless standard deviation of 1.5. The results from both analyses are used to build a line list for atmospherical purposes, spanning the 2–5000 cm−1 spectral range and containing 7593 lines. This line list and calculated energies and line intensities are compared to those already published.","PeriodicalId":16783,"journal":{"name":"Journal of Physical and Chemical Reference Data","volume":"1 1","pages":""},"PeriodicalIF":4.3,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58569704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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