Infrared spectroscopic signature of the structural diversity of the water heptamer

Yang-Yang Zhang; Chong Wang; Gang Li; Xiangyu Zang; Yong Yu; Han-Shi Hu; Jiayue Yang; Weiqing Zhang; Dongxu Dai; Guorong Wu; Ling Jiang; Xueming Yang; Jun Li

Cell Reports Physical Science (Feb 2022)

Infrared spectroscopic signature of the structural diversity of the water heptamer

Yang-Yang Zhang,
Chong Wang,
Gang Li,
Xiangyu Zang,
Yong Yu,
Han-Shi Hu,
Jiayue Yang,
Weiqing Zhang,
Dongxu Dai,
Guorong Wu,
Ling Jiang,
Xueming Yang,
Jun Li

Affiliations

Yang-Yang Zhang: Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Department of Chemistry, Tsinghua University, Beijing 100084, China
Chong Wang: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China; University of Chinese Academy of Sciences, 19A Yuquan Road, Beijing 100049, China
Gang Li: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Xiangyu Zang: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Yong Yu: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Han-Shi Hu: Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Department of Chemistry, Tsinghua University, Beijing 100084, China
Jiayue Yang: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Weiqing Zhang: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Dongxu Dai: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Guorong Wu: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Ling Jiang: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China; Corresponding author
Xueming Yang: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China; Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China; Corresponding author
Jun Li: Key Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Department of Chemistry, Tsinghua University, Beijing 100084, China; Department of Chemistry, Southern University of Science and Technology, Shenzhen 518055, China; Corresponding author

Journal volume & issue: Vol. 3, no. 2
p. 100748

Abstract

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Summary: As a key species in understanding the hydrogen-bonding network transitions between liquid water and ice, the neutral water heptamer is a challenging experimental target, owing to the richness of low-lying isomers. Here, we report the size-specific infrared spectra of confinement-free, neutral water heptamer (H2O)7 based on threshold photoionization using a tunable vacuum ultraviolet free electron laser. The complexity of the observed spectra indicates that many nearly isoenergetic isomers are present at finite temperatures. Two classes of prism- and cage-like structures are identified in a high-pressure pulsed supersonic expansion of water heptamer, in which the former is favored energetically at low temperatures and serves as a major contributor to the experimental spectrum. These findings provide key information for filling the gap between well-studied water hexamer and octamer.

Published in Cell Reports Physical Science

ISSN: 2666-3864 (Online)
Publisher: Elsevier
Country of publisher: United States
LCC subjects: Science: Physics
Website: https://www.cell.com/cell-reports-physical-science

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