Complexity of Dirac-Fock atom increases with atomic number

Borgoo, A. ; De Proft, F. ; Geerlings, P. ; Sen, K. D. (2007) Complexity of Dirac-Fock atom increases with atomic number Chemical Physics Letters, 444 (1-3). pp. 186-191. ISSN 0009-2614

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Using the Dirac-Fock relativistic wave functions in the position space the shape complexity, CsLMC, form of the statistical complexity measure due to López-Ruiz, Mancini, and Calbet and the simple two parameter complexity measure, Γα,β, proposed by Shiner, Davison and Landsberg for atoms H-Lr are calculated. A comparison with the non-relativistic Hartee-Fock results is carried out to ascertain the influence of the relativistic effects on complexity. Unlike the non-relativistic Hartree-Fock results, which lead to the non-increasing CsLMC, the Dirac-Fock calculations lead to both CsLMC and Γα,β clearly displaying an increasing trend in complexity as the atomic number increases.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:45070
Deposited On:24 Jun 2011 13:53
Last Modified:24 Jun 2011 13:53

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