The ability of an individual H(sub 2)O molecule to form multiple hydrogen bonds with neighboring molecules makes it an ideal substance for the study of hydrogen bonding. X-ray absorption spectroscopy (XAS) can be used to study what intermolecular structures the hydrogen-bonded water molecules form. XAS excites core electrons from the oxygen 1 s atomic orbital to an unoccupied orbital. The resulting absorption spectrum shows the energy levels of the unoccupied orbitals, which in turn is dependent on the intermolecular structure of the H(sub 2)O system. Previous studies using molecular dynamics computer simulations have concluded that the intermolecular structure of liquid water is a distorted tetrahedron. Yet x-ray absorption spectra show discrepancies between liquid water and ice Ih, which is already known to have a rigid tetrahedral structure. The research group, which is based in the University of Sweden in Stockholm and the Stanford Synchrotron Radiation Laboratory at the Stanford Linear Accelerator Center, has studied the possible presence of broken hydrogen bonds in the liquid water intermolecular structure to explain these deviations. Computer simulations are used to construct theoretical absorption spectra for models of liquid water including broken hydrogen bonds. Creating such models requires controlling variables. The simplest method of isolating individual variables, such as hydrogen bond length and angles, is to study the water dimer. Here, the water dimer is used to study how the absorption spectra change with the way the water molecules are positioned and oriented relative to each other.
PDF
download
878987797
028-85220240
