5 years ago

Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice

Observation and Identification of a New OH Stretch Vibrational Band at the Surface of Ice
Taisuke Hasegawa, Wilbert J. Smit, Ellen H. G. Backus, Mischa Bonn, Yuki Nagata, Fujie Tang, M. Alejandra Sánchez, Huib J. Bakker
We study the signatures of the OH stretch vibrations at the basal surface of ice using heterodyne-detected sum-frequency generation and molecular dynamics simulations. At 150 K, we observe seven distinct modes in the sum-frequency response, five of which have an analogue in the bulk, and two pure surface-specific modes at higher frequencies (∼3530 and ∼3700 cm–1). The band at ∼3530 cm–1 has not been reported previously. Using molecular dynamics simulations, we find that the ∼3530 cm–1 band contains contributions from OH stretch vibrations of both fully coordinated interfacial water molecules and water molecules with two donor and one acceptor hydrogen bond.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b01295

DOI: 10.1021/acs.jpclett.7b01295

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