Browsing by Author "Miller, Thomas F."

Now showing items 1-2 of 2

    • Structural and bonding trends in platinum-carbon clusters 
      Miller, Thomas F. (Texas A&M University, 2013-02-22)
      Density functional calculations with the B3-LYP functional were used to optimize the platinum-carbon cationic clusters, PtCx+, 1=x=16, in both the doublet and quartet states of the linear, fan, open-ring, closed ring, and ...
    • Theoretical study of the photoelectron spectrum of (n5-C5H5)Ni(NO) 
      Miller, Thomas F. (Texas A&M University, 2013-02-22)
      The valence photoelectron spectrum of cyclopentadienyl nickel nitrosyl (CpNiNO) was computed to determine the ion state orbital ordering of the 5e1, 7a1, and 3e2 bands. Calculations were performed with Hartree-Fock theory, ...