Infrared spectroscopic study of hydrogen bonding topologies in the smallest ice cube

Gang Li, Yang-Yang Zhang, Qinming Li, Chong Wang, Yong Yu, Bingbing Zhang, Han-Shi Hu, Weiqing Zhang, Dongxu Dai, Guorong Wu, Dong H. Zhang, Jun Li (), Xueming Yang () and Ling Jiang ()
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Gang Li: Chinese Academy of Sciences
Yang-Yang Zhang: Tsinghua University
Qinming Li: Chinese Academy of Sciences
Chong Wang: Chinese Academy of Sciences
Yong Yu: Chinese Academy of Sciences
Bingbing Zhang: Chinese Academy of Sciences
Han-Shi Hu: Tsinghua University
Weiqing Zhang: Chinese Academy of Sciences
Dongxu Dai: Chinese Academy of Sciences
Guorong Wu: Chinese Academy of Sciences
Dong H. Zhang: Chinese Academy of Sciences
Jun Li: Tsinghua University
Xueming Yang: Chinese Academy of Sciences
Ling Jiang: Chinese Academy of Sciences

Nature Communications, 2020, vol. 11, issue 1, 1-6

Abstract: Abstract The water octamer with its cubic structure consisting of six four-membered rings presents an excellent cluster system for unraveling the cooperative interactions driven by subtle changes in the hydrogen-bonding topology. Despite prediction of many distinct structures, it has not been possible to extract the structural information encoded in their vibrational spectra because this requires size-selectivity of the neutral clusters with sufficient resolution to identify the contributions of the different isomeric forms. Here we report the size-specific infrared spectra of the isolated cold, neutral water octamer using a scheme based on threshold photoionization using a tunable vacuum ultraviolet free electron laser. A plethora of sharp vibrational bands features are observed. Theoretical analysis of these patterns reveals the coexistence of five cubic isomers, including two with chirality. The relative energies of these structures are found to reflect topology-dependent, delocalized multi-center hydrogen-bonding interactions. These results demonstrate that even with a common structural motif, the degree of cooperativity among the hydrogen-bonding network creates a hierarchy of distinct species. The implications of these results on possible metastable forms of ice are speculated.

Date: 2020
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DOI: 10.1038/s41467-020-19226-6

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