当前位置: X-MOL 学术J. Mol. Spectrosc. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Proton Inversion Tunneling in the Rotational Spectrum of Acetone Cyanohydrin
Journal of Molecular Spectroscopy ( IF 1.4 ) Pub Date : 2020-09-01 , DOI: 10.1016/j.jms.2020.111372
Philipp Buschmann , Kevin G. Lengsfeld , Kathryn Aydt , Michaela K. Jahn , Sven Herbers , Michael J. Travers , Ha Vinh Lam Nguyen , Jens-Uwe Grabow

Abstract Rotational transitions of gauche-acetone cyanohydrin are measured in the microwave range between 5 and 23 GHz. Results from quantum chemical calculations indicate that the hydrogen atom of the hydroxyl group undergoes a tunneling motion connecting two equivalent structures. The observed signals are assigned to the two lowest tunneling substates 0 + and 0 - , which belong to either a- or c-type transitions exhibiting Coriolis splittings of a few MHz. Additional hyperfine structure arises from the quadrupole coupling 14N nucleus. The energy separation Δ E between the 0 + and 0 - states is predicted to be around 50 GHz. The molecular structure and internal dynamics are discussed in terms of their spectral signatures.

中文翻译:

丙酮氰醇旋转光谱中的质子反转隧道

摘要 在 5 至 23 GHz 的微波范围内测量了焦糖丙酮氰醇的旋转跃迁。量子化学计算的结果表明,羟基的氢原子经历了连接两个等效结构的隧穿运动。观察到的信号被分配给两个最低的隧道子状态 0 + 和 0 - ,它们属于表现出几 MHz 科里奥利分裂的 a 型或 c 型跃迁。额外的超精细结构来自四极耦合 14N 核。0 + 和 0 - 状态之间的能量分离 Δ E 预计约为 50 GHz。分子结构和内部动力学根据它们的光谱特征进行讨论。
更新日期:2020-09-01
down
wechat
bug