Understanding of the Photodetachment Spectrum of Anionic Mixed Carbon-Boron Cluster CB Following Adiabatic and Nonadiabatic Quantum Chemistry Approaches.

The presence of nonadiabaticity in the photodetachment bands of the anionic mixed carbon-boron cluster CB has been realized through electronic structure calculations and detailed analyses of quantum dynamics study on top of those electronic structures. In the course of our study, we traverse extensive first principles electronic structure calculations to compute potential energy curves and to trace the energetic locations for the conical intersections in the multidimensional surfaces. All the calculations are performed on the four low-lying electronic states of the CB cluster, while quantum nuclear dynamics are pursued on those electronic states by applying both time-dependent and time-independent quantum chemistry frameworks. In particular, we rely on the diabatic electronic representation to construct the molecular Hamiltonian. Altogether, the simulated theoretical spectra offer exceptional agreement with the experimental attainments.