in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

cycloaddition reaction between c30 and hula-i, 3-diene was studied within the snimework of am i (rhf)level. the reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.thermodynamics parameters and stability energy and innsation state are evaluated in thre...

in this paper, the hartree-fock method has been formulated to investigate some of the ground state properties of quasi-one-dimensional interacting electron gas in the presence of the magnetic field. the bare coulomb interaction between electrons has been assumed. for this system, we have also computed some of its thermodynamic and magnetic properties such as the energy, pressure, incompressibil...

The effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at B3LYP/6-311++G**//B3LYP/6-31+G* level. The singlet-triplet energy gaps, ΔES-T , values for all the above speciesincrease through fluorinated up, ΔES-Ts and ΔEHOMO–LUMOs support the stability of the singlet statesinspite of...

in this research, a semi empirical approach has been suggested for calculating the activation energyof unimolecular thermal decomposition of vinyl ethers yielding saturated products. the calculationprocedure is based on the use of molecular mechanics (mm) methods. these methods which involvethe construction of the transition state for a molecule mainly consider the formation of a “hydrogenbridg...

ab initio calculation at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g* for a single point total energy calculation are reported for the important energyminimumconformations and transition-state geometries of of cyclodeca-1,2,3-triene (1). the mostfavorable conformation of 1 is a unsymmetrical twist-chair (1-tc) structure. degenerateinterconversion of 1-tc with it...