In this study the adsorption of selenium molecule (Se2) on the outer surface of zigzag (5,0), (8,0) and (10,0) carbon nanotubes has been investigated. We examined number adsorbed orientations as well as different adsorption sites on nanotubes. The adsorption energies, equilibrium distances, energy differences between the highest occupied molecular orbital (HOMO) and lowest uno...

one of the useful indices in molecular topology is randić index. the alternative double bonds andconjugation in the polyene compounds are one of the main properties in these compounds. someof the molecular orbital and structural properties refer to this specialty, such as: molar absorptioncoefficient (εmax) , electrical conductivity and difference energy level of the homo and lumoorbitals, etc....

The He I photoelectron (PE) spectra of stilbene (1), 2,2'-dichlorostilbene (2) 2-amino-2'-chlorostilbene (3), 2,2'-diaminostilbene (4) ,and 2,2'-dinitrostilbene (5), all in their trans configuration are recorded and discussed. The electronic structure of 1-5 can well be described on the basis of the composite molecule method and simple Hiickel molecular orbital (HMO) calculations. Results indic...