Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy
ACS Citation
Pérez, C.; Muckle, M. T.; Zaleski, D. P.; Seifert, N. A.; Temelso, B.; Shields, G. C.; Kisiel, Z.; Pate, B. H. Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy. Science. 2012, 336 (6083), 897-901.
Version of Record
Abstract
Theory predicts the water hexamer to be the smallest water cluster with a three-dimensional hydrogen-bonding network as its minimum energy structure. There are several possible low-energy isomers, and calculations with different methods and basis sets assign them different relative stabilities. Previous experimental work has provided evidence for the cage, book, and cyclic isomers, but no experiment has identified multiple coexisting structures. Here, we report that broadband rotational spectroscopy in a pulsed supersonic expansion unambiguously identifies all three isomers; we determined their oxygen framework structures by means of oxygen-18-substituted water (H218O). Relative isomer populations at different expansion conditions establish that the cage isomer is the minimum energy structure. Rotational spectra consistent with predicted heptamer and nonamer structures have also been identified.
Source Name
Science
Publication Date
2012
Volume
336
Issue
6083
Page(s)
897-901
Document Type
Citation
Citation Type
Article