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arXiv · 1504.04162

Relativistic equation-of-motion coupled-cluster method for the electron attachment problem

Himadri Pathak·Sudip Sasmal·Malaya K. Nayak·Nayana Vaval·Sourav Pal
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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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Himadri Pathak, Sudip Sasmal, Malaya K. Nayak, Nayana Vaval, Sourav Pal. 2016-01-05. Relativistic equation-of-motion coupled-cluster method for the electron attachment problem. https://doi.org/10.1016/j.comptc.2015.12.015

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