Theoretical study of structural and electronic properties of H-silsesquioxanes

Article Abstract:

The ground-state configurations of the Tn cages of H-silsesquioxanes (HSiO3/2)n with n = 4, 6, 8, 10, 12, 14 and 16 have been determined along with variation in electronic properties with the increase in cage size. H-silsesquioxanes are an important class of resinous inorganic polymers with the trifunctional monomer (HSiO3/2)n as the building blocks. Results show the total energies have a preference for four- and five-member rings by the smaller cages and four- and six-member rings by the larger cages. The T8, T10 and T12 cages are relatively stable while the T4 and T6 cages have three-member rings.

Analysis, Polymers, Electronic structure, Atomic structure, Electron configuration

---

Calculations of linear and nonlinear optical properties of H-Silsesquioxanes

Article Abstract:

The frequency dependence of linear and nonlinear optical susceptibilities of H-silsesquioxanes of various cage sizes and conformations using the intermediate neglect of differential overlap (INDO)/configuration interaction (CI) method coupled with the sum-over-states (SOS) method is reported. The average dynamic refractive index of silsesquioxanes is found to decrease as the cage size increases, and its variation is very small for the different conformations of the same cage size at the same incident wavelength.

Optical properties, Chemistry, Physical and theoretical, Physical chemistry, Refractive index, Inorganic polymers

---

Structural, energetic, electronic, bonding, and vibrational properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clusters

Article Abstract:

The equilibrium structure, bonding, electron affinity, ionization potential and vibrational frequency spectrum of Ga3O, Ga3O2, Ga3O3, Ga2O3 and GaO3 clusters are discussed. The binding energy increases with the sequential oxidation of the metal-excess clusters and declines on the sequential removal of a metal atom from the oxygen-excess clusters.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Gallium, Chemical bonds, Vibrational spectra, Structure

Similar abstracts:

• Abstracts: Theoretical study of structural and electronic properties of naked stoichiometric and nonstoichiometric indium phosphide cluster
• Abstracts: Theoretical study of microscopic molecular structure of helicenebisquinone aggregates. Hydration of the CH groups in dimethyl sulfoxide probed by NMR and IR
• Abstracts: Density functional theory analysis of stereoelectronic properties of cobalamins. CO adsorption on molybdenum nitride's gama-Mo2N(100) surface: formation of N=C=O species? A density functional study
• Abstracts: Insights into hydrogen atom adsorption on and the electrochemical properties of nitrogen-substituted carbon materials
• Abstracts: Molecular dynamics simulation study of motions and interactions of water in a polymer network. In situ monitoring of chemical reactions in and molecular dynamics of model compounds by dielectric relaxation spectroscopy

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.