Cole William T S, Yönder Özlem, Sheikh Akber A, Fellers Raymond S, Viant Mark R, Saykally Richard J, Farrell James D, Wales David J
Department of Chemistry , University of California , Berkeley , California 94720 , United States.
Lehrstuhl für Theoretische Chemie , Ruhr-Universität Bochum , D-44780 Bochum , North Rhine-Westphalia Germany.
J Phys Chem A. 2018 Sep 20;122(37):7421-7426. doi: 10.1021/acs.jpca.8b05777. Epub 2018 Sep 10.
We report the assignment and analysis of 176 transitions belonging to a librational band of the (HO) cage isomer near 525 cm(15 THz). From a fit of the transitions to an asymmetric top model, we observe both dramatic changes in the rotational constants relative to the ground state, indicating significant nonrigidity, and striking enhancement in the tunneling motions that break and reform the hydrogen bonds in the cluster. This is the fifth water cluster system to display such an enhancement in the 15 THz librational region, the details of which may help to elucidate the hydrogen bond dynamics occurring in bulk liquid water.
我们报告了属于（HO）笼状异构体在525厘米⁻¹（15太赫兹）附近的一个摆动带的176个跃迁的归属和分析。通过将跃迁拟合到非对称陀螺模型，我们观察到相对于基态，转动常数发生了显著变化，这表明存在显著的非刚性，同时还观察到在团簇中破坏和重新形成氢键的隧穿运动显著增强。这是第五个在15太赫兹摆动区域显示出这种增强的水团簇系统，其细节可能有助于阐明大块液态水中发生的氢键动力学。
