The theoretical study of the ground and excited states properties for F2BO and H2BO free radicals

Abstract

The symmetry-adapted-cluster (SAC)/symmetry-adapted-cluster configuration interaction (SAC-CI) method has been applied to study the ground and low-lying excited states properties of F2BO and H2BO free radicals. The geometry of the ground states for F2BO and H2BO are optimized by SAC method with the different basis sets and the results show that the SAC/D95** and SAC/6-311G(df) levels are in excellent agreement with the available experimental and existing theoretical data. Based on SAC-CI/D95** and SAC-CI/6-311G(df) levels, the vertical excitation energies, transition dipole moments and oscillation strengths of F2BO and H2BO in the low-lying excited states are calculated. Besides, the optimized geometries, adiabatic excitation energies, and rotational constants of low-lying excited states of F2BO and H2BO are also obtained. We hope that the calculated results can provide the useful data for the studies of the excited state properties for F2BO, H2BO, and similar free radicals.