Diffusion-influenced reactions involving a reactant with two active sites.

We consider the kinetics of diffusion-influenced reactions which involve a reactant species that can be modeled as a sphere with two reactive patches located on its surface at an arbitrary angular distance. An approximate analytic expression for the rate coefficient is derived based on the Wilemski-Fixman-Weiss decoupling approximation and a multivariable Padé approximation. The accuracy of the rate expression is evaluated against computer simulations as well as an exact analytic expression available for a special case.

On the stability of glycine-water clusters with excess electron: implications for photoelectron spectroscopy.

Calculations are presented for the glycine-(H(2)O)(n) (-) (n=0-2) anionic clusters with excess electron, with the glycine core in the canonical or zwitterion form. A variety of conformers are predicted, and their relative energy is examined to estimate thermodynamic stability. The dynamic (proton transfer) pathways between the anionic clusters with the canonical and the zwitterion glycine core are examined.