A Relativistic Equation-of-motion Coupled-Cluster Investigation of the Trends of Single and Double Ionization Potentials in the He and Be Isoelectronic Systems
作者： Nayana Vaval , Sourav Pal , Himadri Pathak , Turbasu Sengupta , B. P. Das
DOI: 10.1088/0953-4075/48/11/115009
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摘要: We employ four-component spinor relativistic equation-of-motion coupled-cluster (EOMCC) method within the single- and double- excitation approximation to calculate single ionization potentials (IPs) double (DIPs) of He Be isoelectronic sequences up Ne. The obtained results are compared with available from National Institute Standards Technology (NIST) database test performance EOMCC method. also present intermediate at different level approximations in framework gain insight effect electron correlation. Furthermore, we investigate dependence IPs DIPs these ions on ionic charge observe that follow parabolic trends. Comparison between trends both classes considered systems categorically demonstrated.
128.84.21.199
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