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The Submillimeter-Wave Spectrum and Quantum Chemical Calculations of Glyoxylic Acid
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2001-07-01 , DOI: 10.1006/jmsp.2001.8366
B. Bakri 1 , J. Demaison , L. Margulès , H. Møllendal
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Glyoxylic acid is a possible candidate for interstellar detection. Many transitions of the submillimeter wave spectrum of the ground vibrational state of its most stable conformer have been measured for the first time. These transitions have been used together with microwave transitions measured previously to obtain accurate spectroscopic constants that should facilitate a search for this compound in interstellar space. High-level quantum chemical calculations of the structure, quartic centrifugal distortion constants, inertial defect, and energy difference between the two low-energy conformers of glyoxylic acid have also been made. Accurate predictions of the equilibrium structures of the most stable forms of glyoxylic, as well as of formic acid, are reported. Copyright 2001 Academic Press.

中文翻译:

乙醛酸的亚毫米波光谱和量子化学计算

乙醛酸是星际探测的可能候选者。首次测量了其最稳定构象异构体的地面振动状态的亚毫米波谱的许多跃迁。这些跃迁与之前测量的微波跃迁一起使用,以获得准确的光谱常数,这将有助于在星际空间中寻找这种化合物。还对乙醛酸的两种低能构象异构体之间的结构、四次离心畸变常数、惯性缺陷和能量差进行了高级量子化学计算。报道了对最稳定形式的乙醛酸以及甲酸的平衡结构的准确预测。版权所有 2001 学术出版社。
更新日期:2001-07-01
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