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Item Type: | Article |
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Title: | Analysis of correlation and ionization from pair distributions in many-electron systems |

Creators Name: | López-Rosa, S., Angulo, J. C., Martín, A. L. and Antolín, J. |

Abstract: | Jensen–Shannon divergence is used to quantify the discrepancy between the Hartree–Fock pair density and the product of its marginals for different N-electron systems, enclosing neutral atoms (with nuclear charge Z=N) and singly-charged ions (N=Z±1). This divergence measure is applied to determine the interelectronic correlation in atomic systems. A thorough study was carried out, by considering (i) both position and momentum conjugated spaces, and (ii) systems with a nuclear charge as far as Z=103. The correlation among electrons was measured by comparing, for an arbitrary system, the double-variable electron-pair density with the product of the respective one-particle densities. A detailed analysis throughout the Periodic Table highlights the relevance not only of weightiness for the systems considered, but also of their shell structure. Besides, comparative computations between two-electron densities of different atomic systems (neutrals, cations, anions) quantify their dissimilarities, patently governed by shell-filling patterns throughout the Periodic Table. |

Source: | European Physical Journal Plus |

ISSN: | 2190-5444 |

Publisher: | Springer |

Volume: | 136 |

Number: | 7 |

Page Range: | 763 |

Date: | 22 July 2021 |

Official Publication: | https://doi.org/10.1140/epjp/s13360-021-01747-8 |

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