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arXiv 1905.02528physics.chem-ph
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用PGOPHER重新研究4,500 - 15,700 cm $^{-1}$的N-$_2$光谱

The spectrum of N$_2$ from 4,500 to 15,700 cm$^{-1}$ revisited with PGOPHER

Colin Western, Luke Carter-Blatchford, Patrick Crozet, Amanda Ross, Jérôme Morville, Dennis Tokaryk

摘要:

使用参考分子图谱来确保波长校准的自一致性是广泛的实践。Boesch \& Reiners(Astronomy \& Astrophysics 582 A43(2015))报道了用于此目的的从4500至11000 cm $^{-1}$的分子氮放电的线列表。用空心阴极放电源,我们已经扩展到15700厘米$^{-1}$的实验光谱,包括钛:蓝宝石激光器的范围内,因为N2线的密度大于原子图谱在常用的。认识到实验条件可以变化,我们还分析了光谱(包括几个B ${}^3Π_g-A\ {}^3Σ_u^+$,B' ${}^3Σ_u - B\ {}^3Π_g$,和W ${}^3Δ_u-B\ {}^3Π_g N_2$带)与标准哈密顿量,所以放电光谱4500-15700 cm $^{-1}$的任何部分都可以模拟。参数给出了这样做的光谱模拟和分析包PGOPHER。(C. Western,J. Quant.光谱Rad.转账,186,221(2016))。分析还包括势能曲线、跃迁矩和自旋-轨道耦合常数的高级从头计算,这些都用于准备模型,扩大了潜在的适用范围。结果以各种格式提供,以适应可能的应用,包括ASCII的实验光谱,位置和爱因斯坦A系数的详细行列表,以及用于在可选温度和分辨率下合成光谱的PGOPHER输入文件。2

英文摘要:

Using a reference molecular atlas to ensure self-consistency of wavelength calibration is widespread practice. Boesch \& Reiners (Astronomy \& Astrophysics 582 A43 (2015)) reported a line list from a discharge of molecular nitrogen from 4500 to 11000 cm$^{-1}$ for this purpose. With a hollow-cathode discharge source, we have extended the experimental spectrum up to 15700 cm$^{-1}$, to include the range of Ti:sapphire lasers, since the density of N 2 lines is greater than atomic atlases in common use. Recognizing that experimental conditions can vary, we have also analysed the spectra (comprising several B ${}^3Π_g-A\ {}^3Σ_u^+$ , B' ${}^3Σ_u - B\ {}^3Π_g$, and W ${}^3Δ_u-B\ {}^3Π_g N_2$ bands) with standard Hamiltonians, so that any part of the discharge spectrum 4500-15700 cm$^{-1}$ can be simulated. Parameters are given to do this with the spectral simulation and analysis package PGOPHER. (C. Western, J. Quant. Spectrosc. Rad. Transf., 186, 221 (2016)). The analysis also included high-level ab initio calculations of potential energy curves, transition moments and spin-orbit coupling constants and these were used in preparing the model, extending the potential range of applicability. The results are available in a variety of formats to suit possible applications, including the experimental spectrum in ASCII, a detailed line list with positions and Einstein A coefficients, and a PGOPHER input file to synthesize the spectrum at selectable temperature and resolution. 2

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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