The electronic structure and spectroscopic properties (Re, ?e?e, ße, Te ) 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 (COSCI) approach. In addition, four component multi-reference configuration interaction with singles and doubles excitations (MRCISD) 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.
Revised: February 14, 2008 |
Published: January 28, 2008
Citation
De Macedo L.M., and W.A. De Jong. 2008.Fully Relativistic Calculations on the Potential Energy Surfaces of the Lowest 23 States of Molecular Chlorine.Journal of Chemical Physics 128, no. 4:Art. No. 041101.PNNL-SA-58048.doi:10.1063/1.2827457