A highly accurate first principles determination of the electron affinity of BO(X2Σ+) and binding energy of BO−(X1Σ+)

Highly accurate values of the adiabatic electron affinity (EA) of the ground state (X2Σ+) of the BO molecule, and the dissociation energy (D0) of the anion BO−(X1Σ+), have been determined using the CCSD(T) approach in conjunction with a series of doubly augmented correlation consistent basis sets, d-aug-cc-pVnZ, n=3–6. In addition, the full potential energy curve of BO−(X1Σ+) has been constructed at the multireference configuration interaction, n=5 level. Our final values are, EA(BO)=2.50 eV and D0(BO−)=215.7 kcal/mol, in excellent agreement with experimental results.