Abstract
The article considers the successful implementation of relativistic equation-of-motion coupled cluster method for the electron attachment problem (EA-EOMCC) at the level of single- and double- excitation approximation. The implemented relativistic EA-EOMCC method is employed to calculate ionization potential values of alkali metal atoms (Li, Na, K, Rb, Cs, Fr) and the vertical electron affinity values of LiX (X=H, F, Cl, Br), NaY (Y=H, F, Cl) starting from their closed-shell configuration. Both four-component and exact two-component calculations are done for all the opted systems. Further, we have shown the effect of spin–orbit interaction considering the atomic systems. The results of our atomic calculations are compared with the values from the NIST database and the results are found to be very accurate (<1%).
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