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DOI | 10.1021/acs.est.5b04154 |
Estimation of Radiative Efficiency of Chemicals with Potentially Significant Global Warming Potential | |
Betowski, Don1; Bevington, Charles2; Allison, Thomas C.3 | |
发表日期 | 2016-01-19 |
ISSN | 0013-936X |
卷号 | 50期号:2页码:790-797 |
英文摘要 | Halogenated chemical substances are used in a broad array of applications, and new chemical substances are continually being developed and introduced into commerce. While recent research has considerably increased our understanding of the global warming potentials (GWPs) of multiple individual chemical substances, this research inevitably lags behind the development of new chemical substances. There are currently over 200 substances known to have high GWP. Evaluation of schemes to estimate radiative efficiency (RE) based on computational chemistry are useful where no measured IR spectrum is available. This study assesses the reliability of values of RE calculated using computational chemistry techniques for 235 chemical substances against the best available values. Computed vibrational frequency data is used to estimate RE values using several Pinnock-type models, and reasonable agreement with reported values is found. Significant improvement is obtained through scaling of both vibrational frequencies and intensities. The effect of varying the computational method and basis set used to calculate the frequency data is discussed. It is found that the vibrational intensities have a strong dependence on basis set and are largely responsible for differences in computed RE values. |
语种 | 英语 |
WOS记录号 | WOS:000368563400030 |
来源期刊 | ENVIRONMENTAL SCIENCE & TECHNOLOGY
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来源机构 | 美国环保署 |
文献类型 | 期刊论文 |
条目标识符 | http://gcip.llas.ac.cn/handle/2XKMVOVA/57233 |
作者单位 | 1.US EPA, Natl Exposure Res Lab, Div Environm Sci, POB 93478, Las Vegas, NV 89193 USA; 2.US EPA, Off Pollut Prevent & Tox, Risk Assessment Div, 1200 Penn Ave NW,Mail Code 7408M, Washington, DC 20460 USA; 3.NIST, Mat Measurement Lab, 100 Bur Dr,Stop 8320, Gaithersburg, MD 20899 USA |
推荐引用方式 GB/T 7714 | Betowski, Don,Bevington, Charles,Allison, Thomas C.. Estimation of Radiative Efficiency of Chemicals with Potentially Significant Global Warming Potential[J]. 美国环保署,2016,50(2):790-797. |
APA | Betowski, Don,Bevington, Charles,&Allison, Thomas C..(2016).Estimation of Radiative Efficiency of Chemicals with Potentially Significant Global Warming Potential.ENVIRONMENTAL SCIENCE & TECHNOLOGY,50(2),790-797. |
MLA | Betowski, Don,et al."Estimation of Radiative Efficiency of Chemicals with Potentially Significant Global Warming Potential".ENVIRONMENTAL SCIENCE & TECHNOLOGY 50.2(2016):790-797. |
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