Two-dimensional hydrogen molecule and the alternant-molecular-orbital approximation
- 1 April 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 33 (4) , 2791-2794
- https://doi.org/10.1103/physreva.33.2791
Abstract
The eigenenergies of the hydrogen molecule are calculated in the alternant-molecular-orbital approximation. Emphasis is given to two-dimensional (2D) systems. Results for the 2D and 3D cases are compared and also with the singlet state of the variational Heitler-London approximation. Unlike what is observed in 3D, in 2D we found that in the ground-state electrons are highly correlated and that double occupancy is inhibited.Keywords
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