Open AccessOptical Kerr Effect and Structural Tetrahedrality of Supercooled Water at Ambient Pressure
Author(s) -
Ping-Han Tang,
Yu-Wei Kuo,
TenMing Wu
Publication year - 2022
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2207/1/012019
Subject(s) - polarizability , supercooling , kerr effect , dipole , intermolecular force , chemical physics , chemistry , radial distribution function , molecule , molecular physics , molecular dynamics , computational chemistry , thermodynamics , physics , organic chemistry , nonlinear system , quantum mechanics
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.