Methods in molecular orbital theory (Turner, Almon G.)

Ab initio molecular orbital theory

Molecular orbital methods in organic chemistry

Nonempirical Molecular Orbital Theory from Molecular Hartree-fock Theory.

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Molecular Orbital Theory of Pentacoordinate Phosphorus

The electronic structure of some idealized PH5 geometries of D3h, C4v, and C, symmetries is analyzed. Each geometry is characterized by a low-lying nodeless orbital, three singly noded orbitals close in energy, and a high-lying doubly noded nonbonding orbital. The latter orbital is the only one significantly stabilized by the inclusion of 3d orbitals in the P basis set and also determines the r...

Comparison of DFT methods for molecular orbital eigenvalue calculations.

We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...