CEO/semiempirical calculations of UV–visible spectra in conjugated molecules

CEO/semiempirical calculations of UV±visible spectra in conjugated molecules

The collective electronic oscillators (CEO) approach based on the TDHF approximation is combined with INDO/S, MNDO, AM1, and PM3 semiempirical Hamiltonians. This technique is applied to compute and analyze the electronic structure of acceptor-substituted oligomers and conjugated polymers. Calculated excited-state energies and oscillator strengths agree well with the experimental data and with e...

Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations.

We investigate electron transport through single conjugated molecules--including benzenedithiol, oligophenylene ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different contact structures--by using a single-particle Green function method combined with density functional theory calculation. We focus on the effect of the basis set...

Spectra of diatomic molecules

Clearly N is perpendicular to R, so the projection of J onto R is the same as the projection LR with eigenvalue ¤1 h of L. (We now reserve z for a direction ̄xed in space, and use the subscript R for a component along R). Because total angular moment of an isolated molecule is constant, eigenfunctions of H when L is non-zero will have the quantum numbers J , MJ , ¤, s (to describe the electronic...

ALTERATION OF THE UVVISIBLE REFLECTANCE SPECTRA OF H₂O ICE BY ION BOMBARDMENT

Abstrac%. Satellites in the Jovian and temperature was measured by a cryodiode; the Saturnian system exhibit differences in measurement proved to be accurate to about 1 K by reflectivity between their "leading" and external calibration. With an electric heater in "trailing" surfaces which can affect the local the copper block, the cooled target could be vapor pressure. Since these differences a...

Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and nAlkane Molecules