Water Tetramer, Pentamer, and Hexamer in Inert Matrices

Abstract

The infrared spectrum of water, isolated in inert matrices, has been studied in the interval from 60 to 4000 cm(-1). Experiments with partially deuterated water combined with DFT (density functional theory) calculations have been used to investigate the structure of matrix-isolated water tetramer. A few, strong intermolecular fundamentals of the water tetramer have been observed. Mid-infrared bands due to deuterated pentamers and hexamers have been observed and are used to discuss the assignments of these water clusters.

The water dimer I: Experimental characterization

“…In 2013, Ceponkus et al reviewed previous matrix isolation studies of water dimers, including their own work performed at Lund [20,21]. Low frequency intermolecular vibrations of the water dimer in inert gas matrices (Ne, Ar, Kr and p-H 2 ) showed a typical 10-20 cm −1 blue shift compared to corresponding gas phase frequencies.…”

The Raman spectrum of isolated water clusters

“…4,10,33,48,49 It consists of a main band and a satellite, which is often, but not always located at higher frequency. Upon deuteration, this satellite peak disappears, hinting at a possible tunneling origin.…”

Infrared spectroscopy of water clusters isolated in methane matrices: Effects of isotope substitution and annealing

“…The filled circles, matrices of polyatomic molecules of para-H 2 , 2,6,7 D 2 , 8 N 2 , 9 CH 4 , and CD 4 ; the open circles, rare gas matrices of He, Ne, 4,6,7 Ar, 3,[5][6][7] and Kr. 3,5 The results of linear fitting are denoted by solid (broken) lines for the data represented by closed (open) circles.…”

“…1 Because host materials are required to be inert in order for the formation of isolated water clusters, the infrared-inactive matrix species of rare gases [2][3][4][5][6][7] and homonuclear diatomic molecules 2,8,9 have been mainly used. On the other hand, Yamakawa and Fukutani measured infrared spectra of water clusters in an adsorption layer of H 2 on a deposited NaCl film, and successfully detected infrared absorption due to the two-dimensional matrix of H 2 in addition to that due to the clusters.…”