Relativistic equation-of-motion coupled-cluster method for the electron attachment problem
作者： Himadri Pathak , Sudip Sasmal , Malaya K. Nayak , Nayana Vaval , Sourav Pal
DOI: 10.1016/J.COMPTC.2015.12.015
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摘要: Abstract The article considers the successful implementation of relativistic equation-of-motion coupled cluster method for electron attachment problem (EA-EOMCC) at level single- and double- excitation approximation. implemented EA-EOMCC is employed to calculate ionization potential values alkali metal atoms (Li, Na, K, Rb, Cs, Fr) vertical affinity LiX (X = H, F, Cl, Br), NaY (Y = H, Cl) starting from their closed-shell configuration. Both four-component exact two-component calculations are done all opted systems. Further, we have shown effect spin–orbit interaction considering atomic results our compared with NIST database found be very accurate (
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