화학공학소재연구정보센터
Chemical Physics Letters, Vol.319, No.5-6, 542-546, 2000
Topology of electron correlation in the b(3)Sigma(+)(u) state of the H-2 molecule
Except for the united atom limit, the correlation cage of the b (3)Sigma(u)(+) state of H-2 is isomorphic to that of the sound state. However. encompassing a genuine cage point rather than a cusp, it is associated primarily with the Fermi hole. Although the spatial extent of the cage evolves continuously with the internuclear separation R, it varies sharply around R = 2.0 a.u., indicating a change in the dominant electronic configuration. Unlike in the case of the EF (1)Sigma(g)(+) state of H-2, the electronic configurations that dominate at small and large internuclear separations share a single topology of the intracule density.