Merlitz, H. ; Gopakumar, Geetha ; Chaudhuri, Rajat K. ; Das, B. P. ; Mahapatra, Uttam Sinha ; Mukherjee, Debashis (2001) Core effects on ionization potentials in thallium Physical Review A, 63 (2). 022507_1-022507_4. ISSN 1050-2947
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Official URL: http://link.aps.org/doi/10.1103/PhysRevA.63.022507
Related URL: http://dx.doi.org/10.1103/PhysRevA.63.022507
Abstract
Ionization potentials (IP's) are evaluated for various excited states of Tl using the relativistic coupled cluster (CCCD) theory in the even-parity pair channel approximation (CCSD-EPC). An average accuracy below half a percent is reached. The effect of deep core electrons on the core-valence correlations is investigated. It is found that electrons in the third subshell (n=3) modify the IP's of the 6p orbitals by 100 cm-1. By comparison with calculations made in the linearized CCSD (LCCSD) approximation it is demonstrated that nonlinear contributions are mandatory to reach an accuracy below half a percent for the 6p½ orbital.
| Item Type: | Article |
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| Source: | Copyright of this article belongs to American Physical Society. |
| ID Code: | 21864 |
| Deposited On: | 23 Nov 2010 13:05 |
| Last Modified: | 17 May 2016 06:01 |
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