Chaudhuri, Rajat K. ; Sahoo, Bijaya Kumar ; Das, Bhanu Pratap ; Merlitz, Holger ; Mahapatra, Uttam Sinha ; Mukherjee, Debashis (2003) Relativistic coupled cluster calculations of the energies for rubidium and cesium atoms Journal of Chemical Physics, 119 (20). 10633_1-10633_5. ISSN 0021-9606
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Official URL: http://link.aip.org/link/doi/10.1063/1.1621616?agg...
Related URL: http://dx.doi.org/10.1063/1.1621616
Abstract
Ionization potentials and excitation energies of rubidium and cesium atoms are computed using the relativistic coupled cluster (CC) method. The effect of electron correlations on the ground and excited state properties is investigated using different levels of CC approximations and truncation schemes. The present work demonstrates that the even-parity channel truncation scheme produces results almost as accurate as obtained from the all-parity channel approximation scheme at a reduced computational cost. The present study also indicates that for a given basis the linearized CC method tends to overestimate the ground and excited state properties compared to the full CC method.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Institute of Physics. |
Keywords: | Relativistic Corrections; Coupled Cluster Calculations; Rubidium; Caesium; Electron Correlations; Ground States; Excited States |
ID Code: | 21918 |
Deposited On: | 23 Nov 2010 09:02 |
Last Modified: | 17 May 2016 06:04 |
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