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The elements of Flatland: Hartree‐Fock atomic ground states in two dimensions for Z = 1–24
Author(s) -
Pyykkö Pekka,
Zhao Yongfang
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400408
Subject(s) - atomic physics , valence (chemistry) , hartree–fock method , chemistry , coulomb , atom (system on chip) , gaussian , hydrogen atom , binding energy , valence electron , physics , electron , quantum mechanics , computational chemistry , group (periodic table) , computer science , embedded system
The Hartree–Fock problem in two dimensions (2D) has been solved for 1 ≤ Z ≤ 24 using a Gaussian basis and assuming r −1 Coulomb interactions. The order of occupation of the one‐electron states is\documentclass{article}\pagestyle{empty}\begin{document}$$ 1s\, \ll \,2s\, < 2p\, < 3s\, < 3p < 4s\mathop < \limits^ \approx \,3d < 4p $$\end{document}like in the 3D case. The 1 s shell is found to be particularly small and strongly bound, making the 2D hydrogen a “superhalogen” and the 2D He a “superinert gas.” In contrast to 3D, 4 s 1 3 d 2 and 4 s 2 3 d 3 configurations are preferred for the 2D “Sc” and “Cu,” respectively. The six first 2D atoms have stronger and the later ones weaker valence‐bonding energies than do their 3D analogs. It is noted that the 2D Dirac energy expression for a hydrogenlike atom for m j = l + 1/2 agrees with the 3D Klein–Gordon one.