Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy
作者： C. Perez , M. T. Muckle , D. P. Zaleski , N. A. Seifert , B. Temelso
关键词: Prism 、 Rotational spectroscopy 、 Random hexamer 、 Mineralogy 、 Broadband 、 Water cluster 、 Experimental work 、 Spectral line 、 Chemistry 、 Crystallography 、 Cage
摘要: Theory predicts the water hexamer to be smallest cluster with a three-dimensional hydrogen-bonding network as its minimum energy structure. There are several possible low-energy isomers, and calculations different methods basis sets assign them relative stabilities. Previous experimental work has provided evidence for cage, book, cyclic but no experiment identified multiple coexisting structures. Here, we report that broadband rotational spectroscopy in pulsed supersonic expansion unambiguously identifies all three isomers; determined their oxygen framework structures by means of oxygen-18-substituted (H(2)(18)O). Relative isomer populations at conditions establish cage is Rotational spectra consistent predicted heptamer nonamer have also been identified.
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