M. Basire, P. Parneix, T. Pino, P. Bréchignac, F. Calvo
The IR emission cascade from the pyrene cation due to a broad band optical excitation is simulated using kinetic Monte Carlo. Anharmonicities of the ground electronic state potential energy surface are taken into account in the transition energies, the microcanonical densities of states, and the rate of hydrogen loss through various statistical theories. The emission spectral features of the “3.3”, “6.2” and “11.2” μ m bands are computed for different blackbody temperatures.
{"title":"Modeling the Anharmonic Infrared Emission Spectra of PAHs: Application to the Pyrene Cation","authors":"M. Basire, P. Parneix, T. Pino, P. Bréchignac, F. Calvo","doi":"10.1051/EAS/1146009","DOIUrl":"https://doi.org/10.1051/EAS/1146009","url":null,"abstract":"The IR emission cascade from the pyrene cation due to a broad band optical excitation is simulated using kinetic Monte Carlo. Anharmonicities of the ground electronic state potential energy surface are taken into account in the transition energies, the microcanonical densities of states, and the rate of hydrogen loss through various statistical theories. The emission spectral features of the “3.3”, “6.2” and “11.2” μ m bands are computed for different blackbody temperatures.","PeriodicalId":197011,"journal":{"name":"PAHs and the Universe","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"130127859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. Hamberg, E. Vigren, R. Thomas, V. Zhaunerchyk, M. Zhang, S. Trippel, M. Kamińska, I. Kashperka, M. A. Ugglas, A. Källberg, A. Simonsson, A. Paál, J. Semaniak, M. Larsson, W. Geppert
We have investigated the dissociative recombination (DR) of the C 6 D 6 + and C 6 D 7 + ions using the CRYRING heavy-ion storage ring at Stockholm University, Sweden. The dissociative recombination branching ratios were determined at minimal collision energy, showing that the DR of both ions was dominated by pathways keeping the carbon atoms together in one product. The absolute reaction cross sections for the titular ions are best fitted by σ (E cm [eV]) = 1.3 ± 0.4 × 10 -15 (E cm [eV]) −1.19 ± 0.02 cm 2 (C 6 D 6 + ) and σ (E cm [eV]) = 1.1 ± 0.3 × 10 -15 (E cm [eV]) −1.33 ± 0.02 cm 2 (C 6 D 7 + ) in the intervals 3-300 meV and 3-200 meV respectively. The thermal rate constants of the titular reactions are best described by: k(T) = 1.3 ± 0.4 × 10 -6 (T/300) −0.69 ± 0.02 cm 3 s -1 for C 6 D 6 + and k(T) = 2.0 ± 0.6 × 10 -6 (T/300) −0.83 ± 0.02 cm 3 s -1 for C 6 D 7 + . These expressions correlates well with earlier flowing afterglow studies on the same process.
我们利用瑞典斯德哥尔摩大学的CRYRING重离子储存环研究了c6d6 +和c6d7 +离子的解离重组(DR)。在最小碰撞能量下确定了解离重组分支比,表明两个离子的DR主要是由保持碳原子在一个产物中在一起的途径决定的。在3 ~ 300 meV和3 ~ 200 meV范围内,分别用σ (E cm [eV]) = 1.3±0.4 × 10 -15 (E cm [eV]) - 1.19±0.02 cm 2 (c6d6 +)和σ (E cm [eV]) = 1.1±0.3 × 10 -15 (E cm [eV]) - 1.33±0.02 cm 2 (c6d7 +)来拟合名义离子的绝对反应截面。对于c6d6 +, k(T) = 1.3±0.4 × 10 -6 (T/300)−0.69±0.02 cm 3 s -1;对于c6d7 +, k(T) = 2.0±0.6 × 10 -6 (T/300)−0.83±0.02 cm 3 s -1。这些表达式与先前对同一过程的流动余辉的研究有很好的相关性。
{"title":"Experimental Studies of the Dissociative Recombination Processes for the C6D+\u0000 6 and C6D+\u0000 7 Ions","authors":"M. Hamberg, E. Vigren, R. Thomas, V. Zhaunerchyk, M. Zhang, S. Trippel, M. Kamińska, I. Kashperka, M. A. Ugglas, A. Källberg, A. Simonsson, A. Paál, J. Semaniak, M. Larsson, W. Geppert","doi":"10.1051/EAS/1146026","DOIUrl":"https://doi.org/10.1051/EAS/1146026","url":null,"abstract":"We have investigated the dissociative recombination (DR) of the\u0000 C 6 D 6 + and C 6 D 7 + ions using the CRYRING heavy-ion storage ring at Stockholm University, Sweden. The\u0000 dissociative recombination branching ratios were determined at minimal collision energy, showing that the DR of both ions was dominated by pathways keeping the carbon atoms\u0000 together in one product. The absolute reaction cross sections for the titular ions are\u0000 best fitted by σ (E cm [eV]) = 1.3 ± 0.4 × 10 -15 (E cm [eV]) −1.19 ± 0.02 cm 2 (C 6 D 6 + )\u0000 and σ (E cm [eV]) = 1.1 ± 0.3 × \u0000 10 -15 (E cm [eV]) −1.33 ± 0.02 cm 2 (C 6 D 7 + )\u0000 in the intervals 3-300 meV and 3-200 meV respectively. The thermal rate constants of the\u0000 titular reactions are best described by:\u0000 k(T) = 1.3 ± 0.4 × 10 -6 (T/300) −0.69 ± 0.02 cm 3 s -1 for C 6 D 6 + and k(T) = 2.0 ± 0.6 × 10 -6 (T/300) −0.83 ± 0.02 cm 3 s -1 for C 6 D 7 + .\u0000 These expressions correlates well with earlier flowing afterglow studies on the same\u0000 process.","PeriodicalId":197011,"journal":{"name":"PAHs and the Universe","volume":"187 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122773365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}