Structural properties of energetically low-lying isomers of the isolated Al O molecular system have been investigated by theoretical ab initio techniques within the Hartree–Fock HF and second-order Moller–Plesset MP2 frozen core level of approximation and density functional methods DFT employing the Becke-3–Perdew-86 B3P86 hybrid functional. In total, nine local minima representing six Al4O4 isomers of various spin multiplicities are completely characterised.
Revised: January 23, 2012 |
Published: June 30, 2000
Citation
Chang C., A. Patzer, E. Sedlmayr, T. Steinke, and D. Sulzle. 2000.Electronic Structure Investigation of the Al4O4 Molecule.Chemical Physics Letters 324, no. 1-3:108-114.