Is the p-chloroaniline anion bound almost entirely by correlation?
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 of various contributions to electronic stability of the PCA anion showed the enormously large terms resulting from the electron correlation effects. It was concluded that the negatively charged PCA is an anion bound almost entirely by electron correlation because these effects are responsible for 96% of the total electron binding energy of PCA(-).
Smuczyńska
Sylwia
S
Department of Chemistry, University of Gdańsk, Sobieskiego 18, 80-952 Gdańsk, Poland.
Gwarda
Iwona
I
Anusiewicz
Iwona
I
Skurski
Piotr
P