in the present study we focused on the electronic and structural properties of na and mg adsorption on the surface of the (6, 6) armchair sicnts. the adsorption energy (eads), band gap energy (eg), partial density of state (pdos), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (s), work function values (φ) and work function change (δφ) are calculated by...

With the objective of establishing the importance of water flexibility in empirical models which explicitly include nuclear quantum effects, we have carried out path integral Monte Carlo simulations in water clusters with up to seven molecules. Two recently developed models have been used for comparison: the rigid TIP4PQ/2005 and the flexible q-TIP4P/F models, both inspired by the rigid TIP4P/2...

In order to approach experimental accuracy in ro-vibrational calculations for polyatomic molecules one needs to empirically refine even a high accuracy ab initio potential energy surface (PES). This is most efficiently done through a least-squares fitting of theoretical energies to the available experimental data by varying potential parameters in a given analytical representation. The PES resu...

production subsidies, as a part of the strategy of economic growth of the agricultural sector, are of great importance around the world. subsidizing production inputs, particularly energy input, is another way of directing subsidy to the agricultural sector. in this research, production function of the agricultural sector was estimated using econometric methods and time series data. after calcu...

Several completely integrable, indeed solvable, Hamiltonian many-body problems are exhibited, characterized by Newtonian equations of motion (" acceleration equal force "), with linear and cubic forces, in N-dimensional space (N being an arbitrary positive integer, with special attention to N = 2, namely motions in a plane, and N = 3, namely motions in ordinary three-dimensional space). All the...

A saddle point variational (SPV ) method was applied to the Dirac equation as an example of a fully relativistic equation with both negative and positive energy solutions. The effect of the negative energy states was mitigated by maximizing the energy with respect to a relevant parameter while at the same time minimizing it with respect to another parameter in the wave function. The Cornell pot...

In this paper, one of the numerical solution method of one- particle, one dimensional timeindependentSchrodinger equation are presented that allows one to obtain accurate bound state eigenvalues and functions for an arbitrary potential energy function V(x).For each case, we draw eigen functions versus the related reduced variable for the correspondingenergies. The paper ended with a comparison ...