01866nas a2200205 4500008004100000022001400041245012500055210006900180260000800249300001100257490000800268520113700276100002001413700001801433700002201451700002201473700001801495700001601513856013101529 2020 eng d a0021-960600aRelativistic double-ionization equation-of-motion coupled-cluster method: application to low-lying doubly ionized states0 aRelativistic doubleionization equationofmotion coupledcluster me cMAR a1043020 v1523 a

This 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 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 [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. Furthermore, the obtained results for the molecular systems agree well with the available experimental values.

1 aPathak, Himadri1 aSasmal, Sudip1 aTalukdar, Kaushik1 aNayak, Malaya, K.1 aVeval, Nayana1 aPal, Sourav uhttps://library.ncl.res.in/content/relativistic-double-ionization-equation-motion-coupled-cluster-method-application-low-lying