论文标题

h $ _ {\ text {2}} \ mkern0.1mu ^{\ text {\ text {16}} $ o和h $ _ {\ text {2}} \ mkern0.1mu ^{\ text {18} $ o与广泛的比较行为,计算的行列表列表

Calculated line lists for H$_{\text{2}} \mkern0.1mu ^{\text{16}}$O and H$_{\text{2}} \mkern0.1mu ^{\text{18}}$O with extensive comparisons to theoretical and experimental sources including the HITRAN2016 database

论文作者

Conway, Eamon K., Gordon, Iouli E., Kyuberis, Aleksandra A., Polyansky, Oleg L., Tennyson, Jonathan, Zobov, Nikolai F.

论文摘要

为两个最丰富的水同位素学提供了新的生产线列表; H $ _ {2} $$^{16} $ O和H $ _ {2} $$^{18} $ o。 H $ _ {2} $$^{16} $ O行列表扩展到25710 cm $^{ - 1} $,其强度稳定性通过从两个不同的半经验势能表面获得的计算强度的比率提供了强度稳定性。 H $ _ {2} $$^{18} $ O的行列表扩展到20000 cm $^{ - 1} $。全部考虑的最小强度为$ 10^{ - 30} $ cm分子$^{ - 1} $在296〜K处,假设每个同位素学都有100 \%的丰度。发现由基础势能变化引起的计算强度的波动发现很重要,尤其是对于弱过渡而言。直接比较是与实验和理论的18种不同线强度来源进行的,其中许多都用于HITRAN2016数据库中。除某些例外,我们的行列表与HITRAN2016中的实验强度之间有着极好的一致性。在红外区域,许多h $ _ {2} $$^{16} $ o乐队在最新的“ Pokazatel”线列表之间表现出5-10 \%的强度差异(Polyansky \ textIt {et al。},[Mon.not。Roy。Roy。 1 \%。但是,观察到的区域是从此比较中产生的残差,但是需要在Hitemp2010的可见范围内更新线路位置。

New line lists are presented for the two most abundant water isotopologues; H$_{2}$$^{16}$O and H$_{2}$$^{18}$O. The H$_{2}$$^{16}$O line list extends to 25710 cm$^{-1}$ with intensity stabilities provided via ratios of calculated intensities obtained from two different semi-empirical potential energy surfaces. The line list for H$_{2}$$^{18}$O extends to 20000 cm$^{-1}$. The minimum intensity considered for all is $10^{-30}$ cm molecule$^{-1}$ at 296~K, assuming 100\% abundance for each isotopologue. Fluctuation of calculated intensities caused by changes in the underlying potential energy are found to be significant, particularly for weak transitions. Direct comparisons are made against eighteen different sources of line intensities, both experimental and theoretical, many of which are used within the HITRAN2016 database. With some exceptions, there is excellent agreement between our line lists and the experimental intensities in HITRAN2016. In the infrared region, many H$_{2}$$^{16}$O bands which exhibit intensity differences of 5-10\% between to the most recent 'POKAZATEL' line list (Polyansky \textit{et al.}, [Mon. Not. Roy. Astron. Soc. \textbf{480}, 2597 (2018)] and observation, are now generally predicted to within 1\%. For H$_{2}$$^{18}$O, there are systematic differences in the strongest intensities calculated in this work versus those obtained from semi-empirical calculations. In the visible, computed cross sections show smaller residuals between our work and both HITRAN2016 and HITEMP2010 than POKAZATEL. While our line list accurately reproduces HITEMP2010 cross sections in the observed region, residuals produced from this comparison do however highlight the need to update line positions in the visible spectrum of HITEMP2010. These line lists will be used to update many transition intensities and line positions in the HITRAN2016 database.

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