Electron Attachment to Cytosine: The Role of Water

We present an EOM-CCSD based QM/MM study on the electron attachment process to cytosine, solvated in water. The microhydration studies cannot capture effect of bulk water environment and one need include large number molecules calculation get converged results. cytosine happened through a doorway mechanism, where initial is localized subsequently gets transferred by mixing electronic nuclear degrees freedom which happens at ultrafast time scale. stabilizes bound anion extensive hydrogen-bonding network enhances transfer rate manifold from that observed gas phase. predicted adiabatic affinity obtained our calculations are consistent with available experimental