Benzene, a hexagonal molecule with formula ${\mathrm{C}}_{6}{\mathrm{H}}_{6}$, is one of the most important aromatic hydrocarbons. Its structure arises from $s{p}^{2}$ hybridization which three in-plane $\ensuremath{\sigma}$ bonds are formed. A fourth $\ensuremath{\pi}$ orbital perpendicular to molecular plane combines those arising other carbon atoms form bonds, very describe electronic proper...

An equation relating the strength (bondforming power) of an spd hybrid bond orbital to the angles it makes with other bond orbitals is formulated and applied in the discussion of the structures of transition-metal carbonyls and other substances by the valence-bond method. The rather simple theory gives results that agree well with those obtained by the complicated and laborious calculation of s...

We have fabricated hybrid magnetic complexes from V atoms and tetracyanoethylene ligands via atomic manipulation with a cryogenic scanning tunneling microscope. Using tunneling spectroscopy we observe spin-polarized molecular orbitals as well as Kondo behavior. For complexes having two V atoms, the Kondo behavior can be quenched for different molecular arrangements, even as the spin-polarized o...

A qualitative description of the electronic structure of single-wall carbon nanotubes from a chemical perspective is presented using real-space orbital representations and traditional concepts of aromaticity, orbital symmetry and frontier orbitals. This unusual view of carbon nanotubes allows us to merge the solid-state physics description of band structures with the molecular orbitals framewor...

The optical properties of poly~di-n-hexylsilane! are studied by first-principles local-density calculations based on the crystal structure recently determined by x-ray diffraction. The one-dimensional nature of the band, the orbital composition of the states, the charge distribution of the highest-occupied-molecular-orbitals–lowestunoccupied-molecular-orbitals states on the Si backbone, the eff...

The statistical resonating-valence-bond theory of metals is applied in the purely theoretical calculation of the composition of the Ni-Cu alloy at the foot of the curve of saturation ferromagnetic moment, which marks the boundary between hypoelectronic and hyperelectronic metals and determines the value of the number of metallic orbitals per atom. The results, Ni(44)Cu(56) and 0.722 metallic or...