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- W3012245029 abstract "The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC) Hamiltonian with four-component spinors is considered to take care of the relativistic effects. The implemented method is employed to compute a few low-lying doubly ionized states of noble gas atoms (Ar, Kr, Xe, and Rn) and Cl 2 , Br 2 , HBr, and HI. Additionally, we presented results with two intermediate schemes in the four-component relativistic DI-EOMCC framework to understand the role of electron correlation. The computed double ionization spectra for the atomic systems are compared with the values from the non-relativistic DI-EOMCC method with spin-orbit coupling (SOC) [Z. Wang et al. J. Chem. Phys. 142, 144109 (2015)] and the values from the National Institute of Science and Technology (NIST) database. Our atomic results are found to be in good agreement with the NIST values. Further, the obtained results for the molecular systems agree well with the available experimental values." @default.
- W3012245029 created "2020-03-23" @default.
- W3012245029 creator A5029143611 @default.
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- W3012245029 creator A5055005042 @default.
- W3012245029 creator A5074134692 @default.
- W3012245029 creator A5080755369 @default.
- W3012245029 date "2020-03-10" @default.
- W3012245029 modified "2023-09-26" @default.
- W3012245029 title "Relativistic double-ionization equation-of-motion coupled-cluster method: Application to low-lying doubly ionized states" @default.
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