Optical Kerr Effect and Structural Tetrahedrality of Supercooled Water at Ambient Pressure

Ping Han Tang, Yu Wei Kuo, Ten Ming Wu*

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review


The correlation between the optical Kerr effect (OKE) spectroscopy of supercooled water at ambient pressure and its structural tetrahedrality was investigated by contrasting simulation results of two non-polarizable water models modified with the same collective polarizability, which involves intrinsic molecular polarizability and induced polarizability arising from interactions between molecular dipoles. The tetrahedrality of water structure was typified with the second-peak maximum in the pair distribution function of oxygens and the fraction of molecules, which and their neighbours up to the second hydration shell all have four H-bond coordinators. Our results indicate that the intermolecular vibrational band in the OKE spectrum of supercooled water is considerably correlated to its structural tetrahedrality.

Original languageEnglish
Article number012019
JournalJournal of Physics: Conference Series
Issue number1
StatePublished - 28 Mar 2022
Event32nd IUPAP Conference in Computational Physics, CCP 2021 - Coventry, Virtual, United Kingdom
Duration: 2 Aug 20215 Aug 2021


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