Gallery

Isosurface visualization of all canonical molecular orbitals of methane computed at the Hartree-Fock level using a STO-3G basis set. The orbitals are shown as constant-value isosurfaces of the molecular wavefunction, illustrating the highly delocalized nature of the canonical eigenstates imposed by molecular symmetry.

Isosurface visualization of Foster-Boys localized molecular orbitals of methane computed at the Hartree-Fock/STO-3G level. Orbital localization transforms the delocalized canonical states into chemically intuitive orbitals. For methane, this results in a quadruple degenerate set of state corresponding to the equivalent C-H bonds.

Isosurface visualization of all canonical molecular orbitals of carbon monoxide computed at the Hartree-Fock level using a STO-3G basis set.

Isosurface visualization of Foster-Boys localized molecular orbitals of carbon monoxide computed at the Hartree-Fock/STO-3G level. Orbital localization transforms the delocalized canonical states into chemically intuitive orbitals. For carbon monoxide, we see a threefold degenerate set of states correspond to the C-O triple bond.

Isosurface visualization of all canonical molecular orbitals of dodecahedrane computed at the Hartree-Fock level using a STO-3G basis set. The orbitals are shown as constant-value isosurfaces of the molecular wavefunction, illustrating the highly delocalized nature of the canonical eigenstates imposed by molecular symmetry.

Isosurface visualization of Foster-Boys localized molecular orbitals of dodecahedrane computed at the Hartree-Fock/STO-3G level. Orbital localization transforms the delocalized canonical states into chemically intuitive orbitals, clearly revealing individual C-C and C-H bonding interactions throughout the molecular framework.