The polarizability and hyperpolarizabilities of nitrophenols as model compounds for studying nonlinear optics have been investigated at the Hartree-Fock level of approximation by means of the Dalgarno Uncoupled Hartree-Fock (DUHF) or Sum Over Orbitals (SOO) method. The additive character and the charge transfer effects in 01, p, and y have been analyzed in terms of the u and n-molecular orbital...

For the first time, an extensive theoretical comparative study of electronic structure and spectra η5-cyclopentadienyl half-sandwich [(Cp)(EPh3)], E = Se, Te) organochalcogenides was carried out using direct space calculations within hybrid, meta, meta-hybrid DFT GGA functionals coupled with double-ζ polarized 6-31G* correlation-consistent triple-zeta cc-pVTZ-pp basis sets. The absence covalent...

Molecular junctions are essentially modified electrodes familiar to electrochemists where the electrolyte is replaced by a conducting "contact." It is generally hypothesized that changing molecular structure will alter system energy levels leading to a change in the transport barrier. Here, we show the conductance of seven different aromatic molecules covalently bonded to carbon implies a modes...

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

Density functional theory is applied to the computation of the adsorption energy (DEads) for a series of molecules on c-Al2O3. Three different cluster models are used to represent the c-Al2O3 surface. The molecules of interest all contain a phosphonyl (P@O) functional group and adsorb via formation of a donor bond between the O atom and a threefold-coordinated tetrahedral Al [Al(Td)] surface si...

We show that the valence electrons of Ba3NaRu2O9, which has a quasimolecular structure, completely crystallize below 210 K. Using an extended Hubbard model, we show that the charge ordering instability results from long-range Coulomb interactions. However, orbital ordering, metal-metal bonding, and formation of a partial spin gap enforce the magnitude of the charge separation. The striped charg...

The electronic structures of charged point defects influence electrical and optical properties semiconductors. Understanding the orbital interactions responsible for therefore promotes a chemical intuition defect-driven mechanisms in In this tutorial, we discuss molecular theory-based framework understanding defect-induced states based on local between defect atoms surrounding site. By using Mg...

Our experimental and computational results demonstrate an unusual electrophilicity of oxalic acid, the simplest dicarboxylic acid. The monomer is characterized by an adiabatic electron affinity and electron vertical detachment energy of 0.72 and 1.08 eV (±0.05 eV), respectively. The electrophilicity results primarily from the bonding carbon-carbon interaction in the singly occupied molecular or...

The alignment of the Fermi level of a metal electrode within the gap of the highest occupied and lowest unoccupied orbital of a molecule is a key quantity in molecular electronics. Depending on the type of molecule and the interface structure of the junction, it can vary the electron transparency of a gold/molecule/gold junction by at least one order of magnitude. In this article we will discus...

Molecular structures, dynamics and chemical properties are determined by shared electrons in valence shells. We show how one can selectively remove a valence electron from either Pi vs. Sigma or bonding vs. nonbonding orbital by applying an intense infrared laser field to an ensemble of aligned molecules. In molecules, such ionization often induces multielectron dynamics on the attosecond time ...