Relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems

TitleRelativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems
Publication TypeJournal Article
Year of Publication2015
AuthorsPathak, H, Sahoo, BK, Sengupta, T, Das, BP, Vaval, N, Pal, S
JournalJournal of Physics B-Atomic Molecular and Optical Physics
Volume48
Issue11
Pagination115009
Date PublishedJUN
ISSN0953-4075
Keywordscoupled-cluster method, double ionization potentials, equation-of-motion theory
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.

DOI10.1088/0953-4075/48/11/115009
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)1.833
Divison category: 
Physical and Materials Chemistry