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首页> 外文期刊>Journal of Molecular Spectroscopy >Absolute line intensities of HONO and DONO in the far-infrared and re-determination of the energy difference between the trans- and cis-species of nitrous acid
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Absolute line intensities of HONO and DONO in the far-infrared and re-determination of the energy difference between the trans- and cis-species of nitrous acid

机译：HONO和DONO在远红外中的绝对谱线强度以及亚硝酸反式和顺式物种之间能量差的重新确定

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Relative line intensities of trans- and cis-HONO and -DONO have been measured using absorption spectra in the far-infrared previously recorded by high-resolution Fourier-transform spectroscopy [A. Dehayem-Kamadjeu, O. Pirali, J. Orphal, I. Kleiner, P.-M. Flaud, J. Mol. Spectrosc. 234 (2005) 182-189]. These relative, experimental line intensities (120 lines for trans-HONO and 94 for cis-HONO, as well as 46 lines for trans-DONO and 31 for cis-DONO) were then least-squares fitted leading to the determination of "relative" permanent dipoles moments (b-component) and their rotational corrections for the trans- and cis-HONO and -DONO species. Then these "relative" permanent dipoles moments and their rotational corrections were scaled to the absolute values derived from Stark effect measurements [M. Allegrini, J.W.C. Johns, A.R.W. McKellar, P. Pinson, J. Mol. Spectrosc. 79 (1980) 446-454] and used to generate "absolute" line intensities. These "absolute" line intensities were used to derive the concentrations of the trans- and cis-species in the absorption cell. It was then possible, assuming thermodynamic equilibrium, to use the ratio of the concentrations of the trans- and cis-species to re-determine the energy differences (ΔE) between the ground vibrational states of trans- and cis-HONO: these energy differences are 99 ± 25 cm~(-1) for HONO and 136 ± 30 cm~(-1) for DONO. Finally applying zero-point-energy corrections we report an average value for ΔE_(HONO) of 107 ± 26 cm~(-1). This value is in good agreement with previous experimental studies and with recent high-level ab initio calculations.
机译：反式-和顺式-HONO和-DONO的相对谱线强度已使用先前通过高分辨率傅里叶变换光谱法记录的远红外吸收光谱进行了测量[A. Dehayem-Kamadjeu，O。Pirali，J。Orphal，I。Kleiner，P.-M。 Flaud，J。Mol。光谱。 234（2005）182-189]。然后将这些相对的实验线强度（反式-HONO为120线，顺式-HONO为94线，反式-DONO为46线，顺式-DONO为31线）进行最小二乘拟合，从而确定“相对”反式和顺式-HONO和-DONO物种的永久偶极矩（b分量）及其旋转校正。然后，将这些“相对”永久偶极矩及其旋转校正定标为从史塔克效应测量得出的绝对值[M.阿勒格里尼（J.W.C.）约翰斯（A.R.W.） McKellar，P.Pinson，J.Mol。光谱。 79（1980）446-454]，并用于生成“绝对”线强度。这些“绝对”谱线强度用于推导吸收池中反式和顺式物种的浓度。然后，在假定热力学平衡的情况下，可以使用反式和顺式物种的浓度之比来重新确定反式和顺式HONO的基态振动能之间的能量差（ΔE）：这些能量差HONO为99±25 cm〜（-1），DONO为136±30 cm〜（-1）。最后应用零点能量校正，得出的ΔE_（HONO）平均值为107±26 cm〜（-1）。该值与先前的实验研究以及最近的高级从头算起都很好地吻合。

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