Potential energy surfaces for anion states of 5-chlorouracil

We present two-dimensional potential energy surfaces for the negative ions states pi(1)*, pi(2)* and sigma(CCl)* of the potential radiosensetizer 5-chlorouracil. These were built along the C-Cl stretching mode (reactive coordinate) and an out-of-plane angular displacement of Cl atom (tuning coordinate), as obtained froin scattering calculations performed with the Schwinger multichannel method. Analysis of the potential energy surfaces and quantum ruicle.ar dynamics support Chat chloride e.limination;1.rises from;1;ti itidirect me.cliarrism around 1.5 eV, where the incoming electron is captured into a pi* orbital and is then transfered to the dissociative sigma(CCl)* orbital.