Ammonia – Formic acid complex: internal rotation analysis, calculations, and new microwave measurements

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Kristen K. Roehling, Rhett P. Hill, Adam M. Daly, Stephen G. Kukolich
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Abstract

New analysis and spectra are reported for the gas-phase ammonia-formic acid complex. Calculations to determine the theoretical barrier to internal rotation were conducted and led to the new internal rotation analysis of the dimer. Using the new analysis and calculations, 12 new lines were measured and assigned and included in the present analysis. This is the first internal rotation analysis for this complex. The measurements were made in the 7–22 GHz range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The complex was analyzed as a hindered rotor and 20 A and 16 E state transitions were fit with the XIAM5 program. The rotational constants were determined to have the following values: A = 11970.19(9) MHz, B = 4331.479(4) MHz, and C = 3227.144(4) MHz. Rotational constants, quadrupole coupling constants, and internal rotor parameters were fit to the spectrum. Double resonance was used to verify line assignments and access higher frequencies. The barrier to internal rotation was found to be 195.18(7) cm−1. High level calculations are in good agreement with experimental values. The calculated V3 barrier values range from 168.3 to 212.8 cm−1.

Abstract Image

Abstract Image

氨-甲酸复合物:内旋分析、计算和新的微波测量结果
报告了气相氨-甲酸复合物的新分析和光谱。通过计算确定了内旋转的理论障碍,从而对二聚体进行了新的内旋转分析。利用新的分析和计算,测量和分配了 12 条新的谱线,并将其纳入了本分析中。这是对该复合物的首次内旋分析。测量是在 7-22 GHz 范围内使用两台 Flygare-Balle 型脉冲光束傅立叶变换微波 (FTMW) 光谱仪进行的。将该复合物作为受阻转子进行分析,并用 XIAM5 程序拟合了 20 个 A 和 16 个 E 状态转变。确定的旋转常数值如下:A = 11970.19(9) MHz,B = 4331.479(4) MHz,C = 3227.144(4) MHz。旋转常数、四极耦合常数和内部转子参数与光谱进行了拟合。利用双共振来验证谱线的分配并获得更高的频率。发现内旋转的障碍为 195.18(7) cm-1。高水平计算结果与实验值十分吻合。计算得出的 V3 屏障值范围为 168.3 至 212.8 cm-1。
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来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
审稿时长
29 days
期刊介绍: The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
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