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Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

submitted on 29.01.2021, 08:03 and posted on 02.02.2021, 09:48 by Krishnamohan Prasanna, Sooraj Sunil, Ajith Kumar, Jamesh Joseph

We calculated the most probable radius of an atom for elements from H to Cm. The calculations were carried out by using non-relativistic, spin polarized, HF, MP2 and DFT methods with all electron Gaussian basis set. Periodicity of atomic radii was correlated with the experimental first ionization energies. This non-relativistic atomic radii were also compared with other theoretical atomic radii. With respect to the Dirac-Slater data, our values were in good agreement with the elements up to Sn. Relationship with van der Waals radii of noble gases was discussed. Anomalous properties of Gd and Pd were examined. Linearity of lanthanide contraction of elements with 4f electrons is illustrated. This linearity is found independent of the extent of electron correlation. S.I. give data of calculated radii and other correlated studies (with ionization energies, another theoretical radii etc.)


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Email Address of Submitting Author


Mar Baselios College of Engineering and Technology (Autonomous)



ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest

Version Notes

It is the first version(un edited)