PRECISE LABORATORY MEASUREMENTS OF TRANS-DCOOH AND TRANS-HCOOD FOR ASTROPHYSICAL OBSERVATIONS
PRECISE LABORATORY MEASUREMENTS OF TRANS-DCOOH AND TRANS-HCOOD FOR ASTROPHYSICAL OBSERVATIONS
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用于天体物理观测的反式 DCOOH 和反式 HCOOD 的精确实验室测量
DOI：
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发表时间：
2011
期刊：
影响因子：
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通讯作者：
J. Gauss
中科院分区：
文献类型：
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作者：
G. Cazzoli;C. Puzzarini;S. Stopkowicz;J. Gauss
本文研究了反式甲酸单氘同位素体trans-DCOOH和trans-HCOOD的转动光谱。在毫米波和亚毫米波的频率区域的兰姆浸渍技术被用来获得亚多普勒分辨率和解决由于氘和氢核的超精细结构，从而使相应的超精细常数的准确测定。实验测定得到了高层次的量子化学计算在耦合团簇水平的理论使用大原子轨道基组。为了将可用光谱参数的预测能力扩展到更高的频率，还通过太赫兹多普勒限制测量来补充Lamb-dip测量。
The rotational spectra of the mono-deuterated isotopologues of trans-formic acid, trans-DCOOH and trans-HCOOD, were investigated. In the millimeter- and submillimeter-wave frequency regions the Lamb-dip technique was exploited to obtain sub-Doppler resolution and to resolve the hyperfine structure due to the deuterium and hydrogen nuclei, thus enabling the accurate determination of the corresponding hyperfine constants. The experimental determination was supported by high-level quantum-chemical calculations at the coupled-cluster level of theory using large atomic-orbital basis sets. The Lamb-dip measurements were also supplemented by THz Doppler-limited measurements in order to extend the predictive capability of the available spectroscopic parameters to higher frequencies.