Development of computational methods with applications to studying equilibrium properties of clusters

University Of California-Irvine, Irvine CA

Investigators

Abstract

Vladimir Mandelshtam of the University of California Irvine is supported by the Theoretical and Computational Chemistry program for research to apply the variational Gaussian wavepacket (VGW) method to Lennard-Jones clusters, water clusters and fullerenes in order to assess the importance of quantum effects in clusters. Equilibrium data such as the equilibrium structures and thermodynamic properties will be calculated for the clusters. The research includes a second component in which Mandelstam will collaborate with an experimentalist to develop and extend his Filter Diagonalization Method (FDM) for 3-, 4- and 5-D NMR experiments. Mandelshtam's filter diagonalization approach has great utility in multi-dimensional NMR signal processing, and the spectral analysis code resulting from this project will be distributed free to NMR researchers worldwide. It is expected to reduce NMR experimental times and possibly make certain multidimensional NMR experiments newly feasible. Software previously supplied by the PI is used by thousands of researchers. The extension of this technique should have a large impact on the accurate rapid processing and filtering of any multidimensional spectroscopic signals.