Bound anionic states of DNA and RNA nucleobases: An EOM‐CCSD investigation

Abstract

AbstractIn this article, we have studied the bound anionic states of DNA and RNA nucleobases using the newly developed bt‐PNO‐EOM‐CCSD method and extended basis sets. All of the five nucleobases have a single bound anionic state, which is dipole bound in nature. The electron affinity corresponding to the dipole‐bound state is found to be extremely sensitive to the used basis set, and a proper agreement with the available experimental data requires a large basis set with a sufficient number of diffuse functions. Electron correlation plays a major role in stabilizing the bound anionic states of nucleobases. No valence‐bound anionic states are observed for any of the nucleobases.