DCO +、DNC和HN13C J = 1-0跃迁的超精细结构：天文观测和量子化学计算
Hyperfine structure in the J = 1-0 transitions of DCO+, DNC, and HN13C: astronomical observations and quantum-chemical calculations
摘要：
我们用IRAM 30米望远镜观测了DCO ~+、HN ~（13）C和DNC的转动基态（J = 1-0）跃迁，观测到了LDN ~（1512）的转动基态跃迁。测量的50-300 kHz的分裂被用来获得这些物种的核四极和自旋旋转参数。测量的补充高层次的量子化学计算使用耦合簇技术和大原子轨道基组。对于DCO+，eQq = +151.12（400）kHz，CI = -1.12（43）kHz;对于HN 13 C，eQq = 272.5（51）kHz; DNC的数值与以前的实验室数据一致，而DCO+的常数略小于以前基于天文数据的结果。对于DCO+和DNC，我们的结果比以前的测定更准确。我们的结果与相应的最佳理论估计是一致的。我们还得到了更新的旋转常数HN 13 C：B = 43545.6000（47）MHz和D = 93.7（20）kHz。DCO+、DNC和HN 13 C J = 1-0谱线的超精细分裂范围在0.47-1.28 km/s之间，与星前核的典型谱线宽度和原恒星核中~1000 AU尺度的系统气体运动相当。我们提出的表格信息，允许列入超精细分裂天文数据的解释。DNC和HN 13 C的14 N四极参数的巨大差异已经被追踪到由这些分子的显著非刚性引起的振动校正的差异，特别是沿着弯曲坐标。
英文摘要：
We have observed the rotational ground-state (J = 1-0) transitions of DCO+, HN13C and DNC with the IRAM 30m telescope toward the dark cloud LDN 1512 which has exceptionally narrow lines permitting hyperfine splitting to be resolved in part. The measured splittings of 50-300 kHz are used to derive nuclear quadrupole and spin-rotation parameters for these species. The measurements are supplemented by high-level quantum-chemical calculations using coupled-cluster techniques and large atomic-orbital basis sets. We find eQq = +151.12 (400) kHz and C_I = -1.12 (43) kHz for DCO+, eQq = 272.5 (51) kHz for HN13C, and eQq(D) = 265.9 (83) kHz and eQq(N) = 288.2 (71) kHz for DNC. The numbers for DNC are consistent with previous laboratory data, while our constants for DCO+ are somewhat smaller than previous results based on astronomical data. For both DCO+ and DNC, our results are more accurate than previous determinations. Our results are in good agreement with the corresponding best theoretical estimates. We also derive updated rotational constants for HN13C: B = 43545.6000 (47) MHz and D = 93.7 (20) kHz. The hyperfine splittings of the DCO+, DNC and HN13C J = 1-0 lines range over 0.47-1.28 km/s, which is comparable to typical line widths in pre-stellar cores and to systematic gas motions on ~1000 AU scales in protostellar cores. We present tabular information to allow inclusion of the hyperfine splitting in astronomical data interpretation. The large differences in the 14N quadrupole parameters of DNC and HN13C have been traced to differences in the vibrational corrections caused by significant non-rigidity of these molecules, particularly along the bending coordinate.
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