Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1076, Issue -, Pages 94-100Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2015.12.015
Keywords
Four-component; EOMCC; Electron affinity; X2C
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Funding
- CSIR XIIth Five Year Plan Project on Multi-Scale Simulations of Material (MSM)
- Council of Scientific and Industrial Research (CSIR)
- J.C. Bose Fellowship Grant of Department of Science and Technology (India)
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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%). (C) 2015 Elsevier B.V. All rights reserved.
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