On the correlation measure of two-electron systems

Aparna Saha, Benoy Talukdar and Supriya Chatterjee

Physica A: Statistical Mechanics and its Applications, 2017, vol. 474, issue C, 370-379

Abstract: We make use of a Hylleraas-type wave function to derive an exact analytical model to quantify correlation in two-electron atomic/ionic systems and subsequently employ it to examine the role of inter-electronic repulsion in affecting (i) the bare (uncorrelated) single-particle position- and momentum-space charge distributions and (ii) corresponding Shannon’s information entropies. The results presented for the first five members in the helium iso-electronic sequence, on the one hand, correctly demonstrate the effect of correlation on bare charge distributions and, on the other hand, lead us to some important results for the correlated and uncorrelated values of the entropies. These include the limiting behavior of the correlated entropy sum (sum of position- and momentum-space entropies) and geometrical realization for the variation of information entropies as a function of Z. We suggest that, rather than the entropy sum, individual entropies should be regarded as better candidates for the measure of correlation.

Keywords: Two-electron ions; Helium iso-electronic sequence; Correlated wave functions; Single-electron charge densities; Shannon’s information entropies; Correlation measure (search for similar items in EconPapers)
Date: 2017
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:474:y:2017:i:c:p:370-379

DOI: 10.1016/j.physa.2017.02.003

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