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The electronic excited states of dichloromethane in the 5.8-10.8 eV energy range investigated by experimental and theoretical methods
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2020-06-17 , DOI: 10.1016/j.jqsrt.2020.107172
E. Lange , N.C. Jones , S.V. Hoffmann , A.I. Lozano , S. Kumar , M.G.P. Homem , M.A. Śmiałek , D. Duflot , M.J. Brunger , P. Limão-Vieira

We present a comprehensive experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectrum of dichloromethane, CH2Cl2, with absolute cross sections determined for the full 5.8–10.8 eV energy-range. The calculations on the vertical excitation energies and oscillator strengths were performed using the equation-of-motion coupled cluster method, restricted to the single and double excitations level (EOM-CCSD), and were used to help analyse the valence and Rydberg structures in the photoabsorption spectrum. The present spectrum additionally reveals several new features not previously reported in the literature, with particular reference to the valence σCCl*(10a1)nCl(7b2)(11B2X˜1A1) and (σCCl*(10a1)nCl(9a1)+σCH*(11a1)nCl(7b2))(11A1X˜1A1) transitions at 7.519 and 7.793 eV. A vibrational progression of the CCl2 symmetric stretching, ν3, and CCl2 scissoring, v4(a1), modes have also been assigned for the first time in the 7.4–8.6 eV energy range. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of dichloromethane in the Earth's atmosphere (0–50 km). Potential energy curves as a function of the C–Cl coordinate, for the four lowest-lying excited A′ and A″ electronic states, have additionally been calculated at the EOM-CCSD level of theory.



中文翻译:

通过实验和理论方法研究了5.8-10.8 eV能量范围内的二氯甲烷的电子激发态

我们提供了二氯甲烷CH 2 Cl 2的综合实验高分辨率真空紫外(VUV)光吸收光谱,其绝对截面在5.8-10.8 eV的整个能量范围内确定。垂直激励能量和振子强度的计算是使用运动方程耦合簇方法进行的,限于单激励和双激励水平(EOM-CCSD),并用于分析电子中的价态和里德堡结构。光吸收光谱。本光谱还揭示了一些以前文献中未报道的新功能,特别是参考价数。σCC*10一种1个ñC7b21个1个2X1个一种1个σCC*10一种1个ñC9一种1个+σCH*11一种1个ñC7b21个1个一种1个X1个一种1个在7.519和7.793 eV处跃迁。CCl 2对称拉伸的振动过程,ν3和CCl 2v4一种1个,模式也是在7.4–8.6 eV能量范围内首次分配的。所测量的绝对光吸收横截面已用于计算二氯甲烷在地球大气层(0-50 km)中的光解寿命。在EOM-CCSD的理论水平上,还另外计算了四个最低位激发的A'和A''电子态的作为C–Cl坐标的函数的势能曲线。

更新日期:2020-06-17
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