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Rotational spectroscopy and bound state calculations of deuterated NH3–H2 van der Waals complexes
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2021-03-04 , DOI: 10.1016/j.jms.2021.111442
I.V. Tarabukin , L.A. Surin , M. Hermanns , B. Heyne , S. Schlemmer , K.L.K. Lee , M.C. McCarthy , A. van der Avoird

Pure rotational transitions of the deuterated NH3–H2 weakly bound complexes formed by NH3/ND3 and H2/D2, namely ND3–H2, NH3–D2 and ND3–D2, have been detected. Three different techniques, a millimeter-wave intracavity jet OROTRON spectrometer, molecular beam Fourier transform microwave (FTMW) cavity spectrometer and the broadband chirped pulse (CP) FTMW spectrometer were used to record the spectra in the frequency range from 20 to 140 GHz. The double resonance method was additionally applied to extend the frequency range of the OROTRON spectrometer to lower and of the FTMW cavity spectrometer to higher frequencies. A search for the transitions of deuterated isotopologues and their assignments were based on the recent study of the main isotopic species NH3–H2 [L.A. Surin et al., Astrophys. J., 838, 27 (2017)] and further confirmed by the bound state calculations presented here. The measured line positions including hyperfine splitting due to the 14N nuclear spin of NH3/ND3 and the D nuclear spins of D2 were analysed in order to determine the molecular parameters and structure of the deuterated NH3–H2 complexes. This study provides an effective new probe of the intermolecular interaction between ammonia and dihydrogen, knowledge of which is important for numerical modelling of astrophysical environments.



中文翻译:

氘代NH 3 -H 2范德华配合物的旋转光谱和束缚态计算

由NH 3 / ND 3和H 2 / D 2形成的氘代NH 3 -H 2弱结合复合物的纯旋转跃迁,即ND 3 -H 2,NH 3 -D 2和ND 3 -D 2。,已被检测到。毫米波腔内射流OROTRON光谱仪,分子束傅里叶变换微波(FTMW)腔光谱仪和宽带chi脉冲(CP)FTMW光谱仪这三种不同的技术用于记录20至140 GHz频率范围内的光谱。此外,还应用了双共振方法,将OROTRON光谱仪的频率范围扩展到较低的频率,将FTMW腔体光谱仪的频率范围扩展到较高的频率。对氘化同位素的过渡及其配位的寻找是基于对主要同位素物种NH 3 -H 2的最新研究[LA Surin等人,AstrophysJ.838,27(2017)]并通过此处给出的束缚态计算得到进一步证实。分析了测得的谱线位置,包括由于NH 3 / ND 314 N核自旋和D 2的D核自旋引起的超细分裂,以确定氘代NH 3 -H 2配合物的分子参数和结构。这项研究为氨和二氢之间的分子间相互作用提供了一个有效的新探针,其知识对于天体物理环境的数值建模很重要。

更新日期:2021-03-17
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