{"title":"乙烯[式省略]带中氮诱导线展宽系数的扩展计算","authors":"Sarah Clavier, Jeanna Buldyreva","doi":"10.1016/j.jqsrt.2024.109176","DOIUrl":null,"url":null,"abstract":"<div><p>Computations of room-temperature N<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-broadening coefficients are performed for 3546 lines in the <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>7</mn></mrow></msub></math></span> infrared absorption band of ethylene to provide data required for atmospheric studies but missing in spectroscopic databases. The calculations are done in the framework of a semi-classical exact-trajectory approach developed previously (Buldyreva and Nguyen, 2008). The active molecule is rigorously treated as an asymmetric top and the perturber is traditionally considered to be in its ground vibrational state. The data are provided for the <span><math><msup><mrow></mrow><mrow><mi>P,R</mi></mrow></msup></math></span>P-, <span><math><msup><mrow></mrow><mrow><mi>P,R</mi></mrow></msup></math></span>Q- and <span><math><msup><mrow></mrow><mrow><mi>P,R</mi></mrow></msup></math></span>R-subbranches (lines with <span><math><mrow><mi>Δ</mi><msub><mrow><mi>K</mi></mrow><mrow><mi>a</mi></mrow></msub><mo>=</mo><mo>±</mo><mn>1</mn></mrow></math></span> having observable intensities) for (initial) rotational quantum numbers <span><math><mi>J</mi></math></span> up to 22, limited by the available numerical energies for the excited vibrational level. Moreover, potentially detectable lines with <span><math><mrow><mi>Δ</mi><msub><mrow><mi>K</mi></mrow><mrow><mi>a</mi></mrow></msub><mo>=</mo><mo>±</mo><mn>3</mn></mrow></math></span> are also considered for <span><math><mrow><mi>J</mi><mo>≤</mo><mn>13</mn></mrow></math></span>, limited by high computational cost. Being validated by comparison with existing experimental results, these data can replace unavailable measurements and will be useful for atmospheric/industrial applications.</p></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"329 ","pages":"Article 109176"},"PeriodicalIF":2.3000,"publicationDate":"2024-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Extended calculations of nitrogen-induced line broadening coefficients in the ν7 band of ethylene\",\"authors\":\"Sarah Clavier, Jeanna Buldyreva\",\"doi\":\"10.1016/j.jqsrt.2024.109176\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Computations of room-temperature N<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-broadening coefficients are performed for 3546 lines in the <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>7</mn></mrow></msub></math></span> infrared absorption band of ethylene to provide data required for atmospheric studies but missing in spectroscopic databases. The calculations are done in the framework of a semi-classical exact-trajectory approach developed previously (Buldyreva and Nguyen, 2008). The active molecule is rigorously treated as an asymmetric top and the perturber is traditionally considered to be in its ground vibrational state. The data are provided for the <span><math><msup><mrow></mrow><mrow><mi>P,R</mi></mrow></msup></math></span>P-, <span><math><msup><mrow></mrow><mrow><mi>P,R</mi></mrow></msup></math></span>Q- and <span><math><msup><mrow></mrow><mrow><mi>P,R</mi></mrow></msup></math></span>R-subbranches (lines with <span><math><mrow><mi>Δ</mi><msub><mrow><mi>K</mi></mrow><mrow><mi>a</mi></mrow></msub><mo>=</mo><mo>±</mo><mn>1</mn></mrow></math></span> having observable intensities) for (initial) rotational quantum numbers <span><math><mi>J</mi></math></span> up to 22, limited by the available numerical energies for the excited vibrational level. Moreover, potentially detectable lines with <span><math><mrow><mi>Δ</mi><msub><mrow><mi>K</mi></mrow><mrow><mi>a</mi></mrow></msub><mo>=</mo><mo>±</mo><mn>3</mn></mrow></math></span> are also considered for <span><math><mrow><mi>J</mi><mo>≤</mo><mn>13</mn></mrow></math></span>, limited by high computational cost. Being validated by comparison with existing experimental results, these data can replace unavailable measurements and will be useful for atmospheric/industrial applications.</p></div>\",\"PeriodicalId\":16935,\"journal\":{\"name\":\"Journal of Quantitative Spectroscopy & Radiative Transfer\",\"volume\":\"329 \",\"pages\":\"Article 109176\"},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-08-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Quantitative Spectroscopy & Radiative Transfer\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022407324002838\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"OPTICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Quantitative Spectroscopy & Radiative Transfer","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022407324002838","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"OPTICS","Score":null,"Total":0}
Extended calculations of nitrogen-induced line broadening coefficients in the ν7 band of ethylene
Computations of room-temperature N-broadening coefficients are performed for 3546 lines in the infrared absorption band of ethylene to provide data required for atmospheric studies but missing in spectroscopic databases. The calculations are done in the framework of a semi-classical exact-trajectory approach developed previously (Buldyreva and Nguyen, 2008). The active molecule is rigorously treated as an asymmetric top and the perturber is traditionally considered to be in its ground vibrational state. The data are provided for the P-, Q- and R-subbranches (lines with having observable intensities) for (initial) rotational quantum numbers up to 22, limited by the available numerical energies for the excited vibrational level. Moreover, potentially detectable lines with are also considered for , limited by high computational cost. Being validated by comparison with existing experimental results, these data can replace unavailable measurements and will be useful for atmospheric/industrial applications.
期刊介绍:
Papers with the following subject areas are suitable for publication in the Journal of Quantitative Spectroscopy and Radiative Transfer:
- Theoretical and experimental aspects of the spectra of atoms, molecules, ions, and plasmas.
- Spectral lineshape studies including models and computational algorithms.
- Atmospheric spectroscopy.
- Theoretical and experimental aspects of light scattering.
- Application of light scattering in particle characterization and remote sensing.
- Application of light scattering in biological sciences and medicine.
- Radiative transfer in absorbing, emitting, and scattering media.
- Radiative transfer in stochastic media.