用于激光诱导等离子体研究的CaF的B2Σ+-X2Σ+波段系统的扩展线列表。

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL
Ziqiang Zhao, Shilin Hou, Yang Zhao, Pingsai Chu, Ye Tian
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引用次数: 0

摘要

单氟化钙(CaF)是激光诱导击穿光谱(LIBS)灵敏检测氟的重要物质。利用直接势函数与观测到的跃迁频率拟合得到的经验势函数,计算了CaF的B2Σ+-X2Σ+跃迁体系的线表,并将其从v≤20扩展到v = 35。利用从头计算的尺度跃迁偶极矩预测了线强度。模拟的强度和跃迁位置与文献中的高分辨率分子光谱和本工作的LIBS光谱吻合较好。基于CaF B-X系统的模拟光谱,LIBS光谱得到的温度在不同波长区域存在差异。例如,在延迟时间t = 13 μs的相同光谱下,λ≈514-529 nm和λ≈514-570 nm处的温度分别为4000 K和5500 K。然而,这种差异随着延迟时间的增加而减小。当t = 23 μs时,得到的温度(3700±200-4000±100 K)在估计的不确定度范围内是一致的。光谱中的自吸收也影响模拟温度。排除自吸收的影响,用λ≈529-542 nm t = 13 μs的CaF分子谱推导出的温度(6000±200 K)接近用等离子体中观察到的Ca原子/离子谱线的Saha-Boltzmann拟合得到的电离温度(6600 K)。本清单可用于等离子体诊断和热环境下CaF光谱对氟的灵敏检测。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Extended line list for the B2Σ+-X2Σ+ band system of CaF for use in laser-induced plasma studies.

Calcium monofluoride (CaF) is an important species for the sensitive detection of fluorine with laser-induced breakdown spectroscopy (LIBS). A line list for the B2Σ+-X2Σ+ transition system of CaF was calculated and extended from v ≤ 20 to v = 35 using empirical potential functions obtained through a direct-potential fit approach with observed transition frequencies. The line strengths were predicted using the scaled transition dipole moments calculated ab initio. The simulated intensities and transition positions with the present line list agree well with the spectra of high-resolution molecular spectroscopy from the literature and of LIBS from this work. Based on the simulated spectra of the CaF B-X system, the derived temperatures with the LIBS spectra vary across different wavelength regions. For example, with the same spectrum of delay time t = 13 μs, the obtained temperatures with λ ≈ 514-529 nm and λ ≈ 514-570 nm are 4000 and 5500 K, respectively. However, this discrepancy decreases with increasing delay time. For t = 23 μs, the obtained temperatures (3700 ± 200-4000 ± 100 K) are already in agreement within the estimated uncertainties. Self-absorption in the spectrum also influences the simulated temperature. Excluding the influences from self-absorption, the derived temperature (6000 ± 200 K) with the CaF molecular spectrum of λ ≈ 529-542 nm of t = 13 μs is close to the ionization temperature (6600 K) obtained with the Saha-Boltzmann fit from the observed atomic/ionic lines of Ca in the plasma. The present line list can be adopted in plasma diagnostics and in sensitive detections of fluorine with the CaF spectrum in hot environments.

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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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