Landé factor Happ applied magnetic field (vector) Happ applied magnetic field (magnitude) Hm molecular field J exchange integral J total angular momentum k0 propagation vector l orbital quantum number l orbital momentum L orbital momentum L Langevin function m magnetic quantum number m0 measured magnetic moment at 0 K m magnetic moment ml orbital moment ms spin moment mz projection of m along H...

The authors propose a new method, the Helfand-moment method, to compute the shear viscosity by equilibrium molecular dynamics in periodic systems. In this method, the shear viscosity is written as an Einstein-type relation in terms of the variance of the so-called Helfand moment. This quantity is modified in order to satisfy systems with periodic boundary conditions usually considered in molecu...

ethylene was homopolymerized over ziegler-natta catalyst and the homopolymerization was modeled using moment equations. mechanism was modeled according to five different reaction centers of catalyst. for each center, there are different reaction rate coefficients; therefore the final product of each center would be expected to be different. modeling results showed good conformity to the experim...

matrix analysis of corrosion inhibition phenomena (macip), in which an inhibitor isconsidered as a point in a multi-dimensional virtual efficiency space, was performed on somepyridine derivatives. the needed molecular parameters such as homo and lumo energylevels, charge densities on hetero atom, dipole moment, heat of formation, and total energyvalues were obtained by means of semi-empirical q...

  Purpose: To evaluate the effect of fullerene on chemical properties of naphazoline drug in   water by density functional theory (DFT) methods.   Materials and Methods: Naphazoline belongs to the imidazoline class of sympathomimetics.   The present study on naphazoline drug and its fullerene connected form were carried out using   computerized calculations of Gaussian program in b3lyp/6-31g le...

The Ultraviolet-visible (UV) spectra of toluene, ortho-bromo and para-bromo toluene in different solvents have been studied. The electric dipole moments and polarizabilities in the molecular excited electronic states were determined. It was found that the electric dipole moments for the excited states (µ*) and the ground states (µ) of these compounds are equal, and the change in dipole moment i...

Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there no unique way partition total electron density into individual molecular contributions. The prevailing method circumvent this problem use maximally localized Wannier functions, which perform a unitary transformation of occupied orbitals by minimizing spread function Boys. Here we revisit using d...

The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...