Computational Modeling

 

From the accurate measurement of intermolecular vibrational frequencies and cluster structures, we can determine the corresponding IPS with great accuracy and detail. This involves solving a high-dimensional (n &Mac179; 6) scattering problem with high accuracy and efficiency. New computational algorithms have been developed for this purpose, based on a highly efficient discrete variable representation for the intermolecular Hamiltonian. An IPS for the water dimer has recently been determined using these methods, and will seek to build on these results.
  • Determination of an Effective Pair Potential For Liquid Water.
From the knowledge of structures and cooperativity effects deduced from the spectra and IPS of water clusters, new effective pair potentials are being developed for describing liquid water in molecular dynamics simulations.Depicted in the cartoon above is an example of a tunneling motion that occurs in the water trimer (a cluster of three water molecules), along with the signature spectral signal for this motion obtained by VRT (Vibrational Rotational Tunneling) laser spectroscopy, and the potential energy barrier through which the tunnelling occurs.