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Ionization potential and excitation energy calculations forBa+using the relativistic coupled-cluster method

Authors :
Uttam Sinha Mahapatra
Debashis Mukherjee
Bhanu Pratap Das
Rajat K. Chaudhuri
Geetha Gopakumar
Holger Merlitz
Sonjoy Majumder
Source :
Physical Review A. 64
Publication Year :
2001
Publisher :
American Physical Society (APS), 2001.

Abstract

We report the results of our relativistic coupled cluster singles, doubles, and partial triples calculations of the ionization potentials (IP) and excitation energies (EE) for different low-lying levels of ${\mathrm{Ba}}^{+}$. The accuracies of the IP's and EE's are approximately 0.2% and 1%, respectively. The inclusion of the triple excitations were crucial to achieve this degree of precision.

Details

ISSN :
10941622 and 10502947
Volume :
64
Database :
OpenAIRE
Journal :
Physical Review A
Accession number :
edsair.doi...........b318abc33ad8ef513301481a3ae47bda
Full Text :
https://doi.org/10.1103/physreva.64.032502