Ab initio study of ground and low-lying excited states of MgLi and MgLi+ molecules with valence full configuration interaction and MRCI method

摘要

The ground and low-lying excited states of MgLi and MgLi+ molecules have been investigated. The potential energy curves and the permanent and transition dipole moments of the MgLi and MgLi+ molecules are determined making use of the multi-reference configuration interaction and valence full configuration interaction with large basis sets. The core-valence correlation and scalar relativistic correction are also taken into account with aug-cc-pCVQZ basis set and the third-order Douglas-Kroll Hamiltonian approximation, respectively. The transition dipole moments are used to evaluate the radiative lifetimes of the vibrational levels for the low-lying excited states of the MgLi and MgLi+ molecules. The derived spectroscopic constants of the ground and low-lying excited states are in good agreement with available experimental and theoretical works.