Understanding of the Photodetachment Spectrum of Anionic Mixed Carbon-Boron Cluster C3B5- Following Adiabatic and Nonadiabatic Quantum Chemistry Approaches.

Abstract

The presence of nonadiabaticity in the photodetachment bands of the anionic mixed carbon-boron cluster C3B5- has been realized through ab initio 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 ab initio calculations are performed on the four low-lying electronic states of the C3B5 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.