Intersecting/Interacting State Model

ISM

Absolute rate calculations for atom and proton transfers in the gas phase, in solution and in enzymes.

These calculations employ the ISM reaction path, modified with the Lippincott-Schroeder potential when hydrogen bonds are present,

and Transition State Theory for rate calculations, augmented by tunnelling corrections on the vibrationally-adiabatic path of ISM.

The results account for the number of equivalent H-atoms or protons transferable.

Implemented by

Luis G. Arnaut, Monica Barroso and Daniel Oliveira

University of Coimbra, Portugal

May 2006