Model based calculations of the lattice mode spectra of ice Ih and amorphous solid water

Abstract

Articles you may be interested inDielectric constant and low-frequency infrared spectra for liquid water and ice Ih within the E3B model J. Chem. Phys. 141, 084508 (2014); 10.1063/1.4893792 Calculations of the lattice mode spectra of proton ordered ices: A test of the accuracy of water-water potentials J. Chem. Phys. 80, 4456 (1984); 10.1063/1.447227 The OH stretching region infrared spectra of low density amorphous solid water and polycrystalline ice Ih J. Chem. Phys. 69, 3477 (1978); 10.1063/1.437080 Raman spectroscopic studies of the OH stretching region of low density amorphous solid water and of polycrystalline ice Ih J. Chem. Phys. 69, 3468 (1978); 10.1063/1.437079 On the problem of the vibrational spectrum and structure of ice Ih: Lattice dynamical calculations

Infrared and Raman spectra of hexagonal ice in the lattice-mode region

“…where ~T A , is the wavelength of the scattered radiation. Following Schettino and Califano," we write (A( t)A(O)) = (4.5 P ( t ) -P ( 0 ) +r( t ) * r(0)) (9) where P and r are, respectively, the isotropic and anisotropic parts of the polarizability tensor…”

Librational modes of ice. I

“…4 ͒ These and other properties of the librational mode spectra have led to the recognition that intermolecular coupling is very important in this region of the ice spectrum. 2,5,6 Because of the great width of the infrared band that results from this coupling, the first overtone librational band is also very broad. This overtone falls in the 1500-1700 cm Ϫ1 range with a consequent strong mixing with the bend mode fundamental.…”

Ab initiostudy of the structure and dynamical properties of crystalline ice

“…The earliest studies involved the application of lattice dynamics to hypothetical proton ordered structures (Whalley and Bertie, 1967;Prask and Trevino, 1972). Later lattice dynamics was used to study more realistic orientationally disordered structures (Nielsen, Townsend and Rice, 1984). The most recent work has utilized the molecular dynamics simulation techniques (Tse, Klein and McDonald, 1984).…”

“…The most recent work has utilized the molecular dynamics simulation techniques (Tse, Klein and McDonald, 1984). Many of the these theoretical studies involved the use of classical modeled potential through empirical method in order to describe the interaction of the system (Marchi, Tse and Klein, 1986;Nielson, Townsend and Rice, 1984). As result of all these works, the overall features of the lattice mode spectrum in the translational region (0-300 cm −1 ) and in the librational region (450-950 cm −1 ) are reasonably well understood.…”