Browsing by Author "Mackey, Jeffrey Laurence"

Now showing 1 - 2 of 2
  • Thumbnail Image
    Item
    A density-functional study of ammonia chemisorption on the gallium(5) arsenic(5) cluster: Single and double adsorptions
    (1995) Mackey, Jeffrey Laurence; Nordlander, Peter J.
    I present a computational study of the reactivity between NH$\sb3$ and the $\rm Ga\sb5As\sb5$ cluster. A single NH$\sb3$ molecule approaches several sites on the cluster and the system is relaxed to its local lowest energy configuration. In this study, gallium sites are found to lead to lower total energies, due to greater contributions to densities of states near the Fermi level. Two ammonia molecule are then allowed to react with the cluster in sequence, each approaching different sites. Interaction at one site is seen to reduce the reactivity at other sites. These results are discussed in light of experimental studies performed on these clusters.
  • Thumbnail Image
    Item
    The resonance Raman spectroscopy of nitrosyl chloride in the A-band
    (2000) Mackey, Jeffrey Laurence; Kinsey, James L.
    The resonance Raman spectrum of nitrosyl chloride (CINO) has been measured using excitation wavelengths of 212.5, 219, and 222 nm. These spectra add twelve new vibrational energy levels to the previously-known sixteen levels. A ground state potential energy surface was determined, using a Jacobi coordinate system, resulting in converged energies and wavefunctions for all measured vibrational levels. The resonance Raman spectrum of nitrosyl chloride is interpreted in terms of the dynamics on the electronically-excited potential energy surface. Progress toward a novel scheme for solving the time-dependent Schrodinger equation for the vibrational degrees of freedom of the molecule using a multiwavelet basis set is discussed.