Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/6983
Title: A relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems
Authors: Pathak, H
Sahoo, B. K
Sengupta, Turbasu
Das, B. P
Vaval, N
Pal, S
Keywords: Double ionization potentials
Equation-of-motion theory
Coupled-cluster method
Issue Date: Jun-2015
Publisher: IOP Publishing
Citation: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, No. 11, 115009
Abstract: We employ a four-component spinor relativistic equation-of-motion coupled-cluster (EOMCC) method within the single- and double- excitation approximation to calculate the single ionization potentials (IPs) and double ionization potentials (DIPs) of the He and Be isoelectronic sequences up to Ne. The obtained results are compared with the available results from the National Institute of Standards and Technology (NIST) database to test the performance of the EOMCC method. We also present intermediate results at different levels of approximations in the EOMCC framework to gain insight of the effect of electron correlation. Furthermore, we investigate the dependence of the IPs and DIPs of these ions on the ionic charge and observe that these follow parabolic trends. Similarities between the trends of IPs and DIPs in both the classes of considered systems are categorically demonstrated.
Description: Restricted Access © IOP Publishing Ltd http://dx.doi.org/10.1088/0953-4075/48/11/115009
URI: http://prints.iiap.res.in/handle/2248/6983
ISSN: 0953-4075
Appears in Collections:IIAP Publications



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