A mechanistic study of the bimolecular nucleophilic substitution (SN2) reaction for halomethane CH3X (X = Cl, Br, or I) is approached by using symmetry principles and molecular orbital theory. The electrophilicity of the functionalized sp–carbon is attributable to a 2p-orbital-based antibonding MO along the C–X bond. This antibonding MO, upon accepting an electron pair from a nucleophile, gives...

The Piris natural orbital functional (PNOF) based on a new approach for the two-electron cumulant has been used to predict adiabatic ionization potentials, equilibrium bond distances, and harmonic vibrational frequencies of 18 diatomic molecules. Vertical ionization potentials have been calculated for the same set of diatomic molecules and another set of 20 polyatomic molecules using energy-dif...

We are currently undertaking a Spitzer GTO program to image ∼ 30 massive lensing clusters at moderate redshift with both IRAC and MIPS. By taking advantage of the gravitatinoal lensing power of these clusters, we will study the population of faint galaxies that are below the nominal Spitzer detection limits. Here, we present a few examples of our science programs.

Charge, spin, and orbital degrees of freedom underlie the physics of transition metal compounds. Much work has revealed quantum critical points associated with spin and charge degrees of freedom in many of these systems. Here we illustrate that the simplest models that embody the orbital degrees of freedom the twoand three-dimensional quantum orbital compass models exhibit an exact quantum crit...