Study of electronic structure and optical transition properties of low-lying excited states of AuB molecules based on configuration interaction method

Based on the configuration interaction method of single and double excitation with reference configuration, this paper calculates the relevant precision data of low electron excited states of AuB molecules. The dataset includes potential energy curves for 12 low excited electronic states, dipole moments for 10 electronic states, and spin-orbit coupling matrix elements between the 4 lowest energy electronic states. Depended on the potential energy curve of electronic states, the spectral constants of 9 bound states are obtained by solving the Schrödinger equation, including state energy, equilibrium nuclear spacing, vibrational frequency, and rotational frequency. In order to obtain the optical transition properties between electronic states, the optical transition data of the ground state and the first excited state for the fine structure are calculated, mainly including the Einstein coefficient, the transition dipole moment between electronic states, and the Frank Conden factor of molecular vibrational states. The above precise data can effectively help people gain a deeper understanding of the energy state properties of AuB molecules.