Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine.
The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction approach. In addition, four component multireference configuration interaction with single and double excitation calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations. The calculated properties are in good agreement with the available experimental data.
de Macedo
Luiz Guilherme M
LG
Laboratório de Simulação Computacional, Departamento de Quimica, Universidade Estadual Paulista (UNESP), Bauru, São Paulo 17033-360, Brazil.
de Jong
Wibe A
WA