Relativistic calculations of screening parameters and atomic radii of neutral atoms

M. Guerra; P. Amaro; J. P. Santos; P. Indelicato

doi:10.1016/j.adt.2017.01.001

Relativistic calculations of screening parameters and atomic radii of neutral atoms

M. Guerra, P. Amaro, J. P. Santos, P. Indelicato

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Abstract

Calculations of the effective nuclear charge for elements with 1≤Z≤118 have been performed in a Dirac–Fock approach including all relativistic effects as well as contributions from quantum electrodynamics. Maximum charge density for every subshell of every element in the periodic table was also computed in the same framework as well as atomic radii based on the total charge density. Results were compared with the extensively cited works of Clementi et al., obtained in the 1960s with Roothan's self-consistent-field method.

Original language	English
Pages (from-to)	439-457
Number of pages	19
Journal	Atomic Data And Nuclear Data Tables
Volume	117-118
DOIs	https://doi.org/10.1016/j.adt.2017.01.001
Publication status	Published - 1 Sept 2017

Keywords

Atomic charge density
Atomic radii
Dirac–Fock
Effective nuclear charge
Screening

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title = "Relativistic calculations of screening parameters and atomic radii of neutral atoms",

abstract = "Calculations of the effective nuclear charge for elements with 1≤Z≤118 have been performed in a Dirac–Fock approach including all relativistic effects as well as contributions from quantum electrodynamics. Maximum charge density for every subshell of every element in the periodic table was also computed in the same framework as well as atomic radii based on the total charge density. Results were compared with the extensively cited works of Clementi et al., obtained in the 1960s with Roothan's self-consistent-field method.",

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AU - Amaro, P.

AU - Santos, J. P.

AU - Indelicato, P.

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AB - Calculations of the effective nuclear charge for elements with 1≤Z≤118 have been performed in a Dirac–Fock approach including all relativistic effects as well as contributions from quantum electrodynamics. Maximum charge density for every subshell of every element in the periodic table was also computed in the same framework as well as atomic radii based on the total charge density. Results were compared with the extensively cited works of Clementi et al., obtained in the 1960s with Roothan's self-consistent-field method.

KW - Atomic charge density

KW - Atomic radii

KW - Dirac–Fock

KW - Effective nuclear charge

KW - Screening

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DO - 10.1016/j.adt.2017.01.001

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VL - 117-118

SP - 439

EP - 457

JO - Atomic Data And Nuclear Data Tables

JF - Atomic Data And Nuclear Data Tables

ER -

Relativistic calculations of screening parameters and atomic radii of neutral atoms

Abstract

Keywords

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