Chemical Physics Letters, Vol.341, No.3-4, 382-386, 2001
A highly accurate first principles determination of the electron affinity of BO(Chi(2)Sigma(+)) and binding energy of BO-(Chi(1)Sigma(+))
Highly accurate values of the adiabatic electron affinity (EA) of the ground state (X(2)Sigma (+)) of the BO molecule, and the dissociation energy (D-0) of the anion BO-(X(1)Sigma (+)), 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-(X(1)Sigma (+)) has been constructed at the multireference configuration interaction, n = 5 level. Our final values are, EA(BO) = 2.50 eV and D-0(BO-) = 215.7 kcal/mol, in excellent agreement with experimental results.