| 基于HITEMP数据库的分子吸收光谱高精度快速建模方法 |
| Modeling molecular absorption spectra based on the HITEMP database |
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| 中文摘要: |
为解决高温环境下分子吸收光谱精确计算的时间复杂性，满足宽光谱测量领域对理论吸收光谱计算的需求，本研究利用Python语言以逐线计算为基础，结合线型函数的简化、线翼截止准则和谱线数据库的优化，建立了基于高温分子吸收参数数据库（High?Temperature molecular spectroscopic absorption parameters database，HITEMP）的分子吸收光谱精确快速计算模型。以Hartmann?Tran线型函数作为吸收光谱标准线型编写部分相关二次速度依赖硬碰撞函数（partially?Correlated quadratic?Speed?Dependent Hard?Collision Profile，pCqSDHC），结合复概率函数（Complex Probability Function，CPF）简化模型实现了线型函数的精确快速计算，相较于理论计算模型计算速度提高了20倍。按照光谱计算残差在10-5![]() ![]() 量级确定了固定波数截断结合谱线半宽等倍数截断的线翼截止准则。以阈值线强度10-25?cm-1/(mol?cm-2)![]() ![]() 为标准筛选了每100 K温度梯度时的光谱数据，整合得到优化数据库。在6 500 ~ 8 000 cm-1![]() ![]() 范围内对水分子的吸收光谱进行计算，并与“SpectraPlot.com”分子气体集成光谱建模网站仿真结果对比，逐线模型的计算误差在10-7![]() ![]() 量级，优化模型的计算误差在10-5![]() ![]() 量级，计算速度平均提升25倍。该模型满足吸收光谱测量中对于理论吸收光谱的高效准确计算，为复杂环境中基于宽调谐、超连续激光吸收光谱的测量研究提供了理论模型基础。 |
| 英文摘要: |
To address the computational complexity of accurately calculating molecular absorption spectra in high?temperature environments and meet the demand for theoretical absorption spectrum calculations in broad?spectrum measurement fields, this study developed a precise and fast calculation model for molecular absorption spectra based on the High?Temperature molecular spectroscopic absorption parameters database (HITEMP). The model was implemented using Python language, employing a line?by?line calculation approach combined with simplification of line shape functions, line wing truncation criteria, and optimization of spectral line databases. The Hartmann?Tran line shape function was used as the standard absorption spectrum line shape, and partially?Correlated quadratic?Speed?Dependent Hard?Collision Profile (pCqSDHC) was developed for relevant second?order velocity?dependent hard?collision functions. By incorporating the Complex Probability Function (CPF) and simplifying the model, the line shape functions were calculated accurately and rapidly, resulting in a 20?fold increase in computational speed compared to theoretical models. The line wing truncation criteria were determined based on the spectral calculation residual at the level of 10-5![]() ![]() and involved the truncation of fixed wavenumbers combined with equal multiple truncations of spectral line half widths. Spectral data for each temperature gradient of 100 K were selected using a threshold line intensity of 10-25?cm-1/(mol?cm-2)![]() ![]() and integrated to create an optimized database. The absorption spectra of water molecules were calculated within the range of 6 500 ~ 8 000 cm-1![]() ![]() and compared with the simulation results from "SpectraPlot.com", a molecular gas integrated spectral modeling website. The calculation error of the line?by?line model was at the level of 10-7![]() ![]() , while the optimized model achieved a calculation error at the level of 10-5![]() ![]() , with an average speed improvement of 25 times. This model enables efficient and accurate calculation of theoretical absorption spectra for absorption spectral measurements and provides a theoretical foundation for measuring studies based on wide?tunable and supercontinuum laser absorption spectra in complex environments. |
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| 中文关键词: 吸收光谱 HITEMP数据库 线型函数 线翼截止 |
| 英文关键词:absorption spectrum HITEMP database line shape functions line wing cutoff |
| 基金项目: |
| DOI：10.11823/j.issn.1674-5795.2023.05.06 |
| 引用本文：钱宝健, 蔡静, 常海涛, 高一凡.基于HITEMP数据库的分子吸收光谱高精度快速建模方法[J].计测技术,2023,(5):. |
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