Molecular Orbitals
Molecular orbitals of the following publications:
- BiO9 in SrB4O7: Structure and hindered vibration of Bi2+ in the red-orange phosphor SrB4O7:Bi. Mathijs de Jong, Andries Meijerink, Zoila Barandiarán and Luis Seijo, J. Phys. Chem. C, 118 (2014) 17832-17939. [http://dx.doi.org/10.1021/jp503453y]
- Electron densities and active molecular orbitals of the (BiO9)15- cluster embedded in SrB4O7:
- 1 2A'' [1-2A2], 1 2A' [1-2A1], 2 2A' [2-2A1], and 3 2A' [3-2A1] density isosurfaces. Isosurface level 0.0005 is recommended for visualization.
- a'(6s) [a1-6s], a''(6px) [a2-6px], a'(6py) [a1-6py], a'(6pz) [a1-6pz], 2aa' [2a-a1], and 3aa' [3a-a1] MO isosurfaces. Isosurface level 0.02 is recommended for visualization.
- Electron densities and active molecular orbitals of the (BiO9)15- cluster embedded in SrB4O7:
In order to visualize the cube files you can use Vesta or a similar software. In Vesta, you can open the file and chose: Style > Properties... > Isosurfaces > Click on No.1 + Isosurface level: 0.02, for instance.