A low density of defect states within the highest occupied molecular orbital to lowest unoccupied molecular orbital (HOMO-LUMO) gap of poly(3-hexylthiophene) (P3HT) has been observed [2, 3].
Among their topics are unifying absolute and chemical electro-negativity and hardness density functioning formulations through the chemical action concept, multi-component molecular orbital theory, a unifying approach to chirality.
Beside research papers in chemical and physical journals, ranging from Helvetica Chimica Acta to Physical Review A, he has published two books, Introduction to Elementary Molecular Orbital Theory and to Semiempirical Methods (1976), and Linear and Nonlinear Optical Properties of Molecules (1993).
He begins with the atomic properties of one-electron and two-electron atoms, then explains the atomic properties and periodic trends of atoms with more than two electrons, homonuclear diatomic molecules, gaseous alkali metal haloids with ionic bonds, other heteronuclear diatomic molecules with polar covalent bonds, the Lewis cubical atom model, molecular orbital calculations on heteronuclear diatomic molecules (as well as hybridization and estimation of net atomic charges from calculated electron densities), homonuclear diatomic species of certain second-period elements, structure and bonding (including in simple compounds of the Group 14 elements and those in other Groups), and electron deficient molecules.
step through one-dimensional quantum mechanics in a short review, then explain matrices, representations and electronic structure modeling; methods of approximation and the self-consistent field (SCF) method; Gaussian-Lobe basis sets; a simple molecular orbital (MO) program; geometric optimization and vibrational frequencies by SCF,; configuration interaction and potential curves; perturbation theory; highly accurate methods (coupled cluster calculations, extrapolation to chemical accuracy, and quantum Monte Carlo); modeling the Coulomb hole, density functional theory, calculation of nuclear magnetic resonance shielding or shifts, the representation of electronically excited states; and circular dichroism and optical rotary dispersion.
