the relative stability of hydrogen-bonded of molybdate-phosphonic acid (mpa) complex (1:2) ingas phase has been carried out using density functional theory (dft) methods. the methods are usedfor calculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets: d95**and 6-31+g(d,p) for hydrogen and oxygen atoms; lanl2dz for mo and phosphorus. predictedhydrogen-bond geom...

In this article, the second quantization method has been used to investigate some thermodynamic properties of spin-polarized metallic nanowire in the presence of magnetic field at zero temperature. We have been observed that in different magnetic field, the equilibrium energy of system increases as the density increases. The spin-polarization parameter corresponding to the equilibrium state of ...

In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG) and molecular...

an analytical equation of state is applied to calculate the thermodynamic properties for argon. theequation of state is that of song and mason. it is based on a statistical-mechanical perturbation theory ofhard convex bodies and can be written as fifth-order polynomial in the density. there exist three temperaturedependentparameters: the second virial coefficient, an effective molecular volume,...

The plants, grown in the soils around a Fuel Holding Depot of the Nigerian National Petroleum Corporation, Ibadan, Oyo state, Nigeria have been investigated in this research in terms of their density and species composition so that the impact of contamination by petroleum products on soil seed banks could be determined. The study has used designated plots (25m by 25m) in a site, contaminated by...