Unrestricted Hartree-Fock Description of the Ground and the Lowest Singlet States of Oxygen Molecule

概要

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The electronic structures of the triplet ground state ^3Σ_g^- and the lowest singlet state ^1Δ_g of oxygen molecule with varying interatomic distance are studied with the UHF theory. The nature of the triplet Hartree-Fock ground state in the dissociation process changes from the axial spin density wave type (^3ASDW) near the equilibrium distance firstly to an axial spin wave one (^3ASW) and secondly to a torsional spin wave one (^3TSW). In the ^3ASW which emerges from an instability of ^3ASDW, localization of orbital angular momentum toward both atoms takes place. In the ^3TSW emerging from an instability of ^3ASW, rotation and concurrent localization of the spin density vector take place, and it converges to the correct dissociation limit O(^3P) + O(^3P) consisting of atoms with spin and orbital angular momenta. It is shown that the ^3TSW contains all the configurations which are essential to get the correct dissociation limit.
理論物理学刊行会の論文
1978-06-25