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 %).
@article{arxiv.1504.04162,
title = {Relativistic equation-of-motion coupled-cluster method for the electron attachment problem},
author = {Himadri Pathak and Sudip Sasmal and Malaya K. Nayak and Nayana Vaval and Sourav Pal},
journal= {arXiv preprint arXiv:1504.04162},
year = {2016}
}
Comments
26 Pages, 3 figures, 6 Tables. Comments are welcome