using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...

this research has been carried out to study and find a rather general description for a lone pairorbital in molecules. since the orbital parameters must be manageable in advance, and correctgeometry of the molecule (bond lengths) is depend on the appropriate lone pair description; thefsgo method including optimization has been used to obtain orbital parameters and energy. theproposed models for...

in this study, the ion association phenomenon in the saturated solution of kcl in the mixed solvent(methanol+water) was studied. the solubility of this compound in the mixed solvent (methanol+water by value percent of methanol = 60%), and in the presence of various molarities of nano3 wasdetermined by the solvent evaporation method at 25.0°c. the results enable us to estimate the valueof thermo...

Using the Gaussian 2003 software and MP2 /6 – 311+ G method for the C2H4 : O2, CO:Cl2 andCO2:CO2 pairs and MP2/6-311++G** method for the CO2:H2O pair and B3lyp/6-31G methodfor the O2:O2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(C2H4:O2, CO:Cl2, CO2:H2O, O2:O2 and CO2:CO2 pairs) as a function of thedistances between the centers of two considere...

Let G be a (p,q) graph. An injective map f : E(G) → {±1,±2,...,±q} is said to be an edge pair sum labeling if the induced vertex function f*: V (G) → Z - {0} defined by f*(v) = ΣP∈Ev f (e) is one-one where Ev denotes the set of edges in G that are incident with a vertex v and f*(V (G)) is either of the form {±k1,±k2,...,±kp/2} or {±k1,±k2,...,±k(p-1)/2} U {±k(p+1)/2} according as p is even or o...

Abstract We construct noncommutative ‘Riemannian manifold’ structures on dual quasitriangular Hopf algebras such as Cq[SU2] with its standard bicovariant differential calculus, using the quantum frame bundle approach introduced previously. The metric is provided by the braided-Killing form on the braided-Lie algebra on the tangent space and the n-bein by the Maurer-Cartan form. We also apply th...