Negatively charged p-chloroaniline (PCA) was studied using ab initio coupled-cluster CCSD(T)method with the aug-cc-pVDZ+5s4p3d basis sets. It was found that the PCA forms a stable(although weakly bound) anionic state whose electron binding energy is 81 cm~(-1). The analysis ofvarious contributions to electronic stability of the PCA anion showed the enormously large termsresulting from the electron correlation effects. It was concluded that the negatively charged PCA isan anion bound almost entirely by electron correlation because these effects are responsible for 96%of the total electron binding energy of PCAˉ.
展开▼