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

Abstract

Abstract 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.