The one-dimensional model of Lippincott and Schroeder for hydrogen bond has Been re-examined and it has been shown that O-H bond distance depends on repulsive van der Waals and attractive electrostatic potentials.it has been shown that constant b in the van der Waals repulsion potential is not transferable to all hydrogen bonds. The possibility of obtaining the semi-empircal parameters i...

This paper deals with the Legendre wavelet (LW) collocation method for the numerical solution of the radial Schrodinger equation for hydrogen atom. Energy eigenvalues for the hydrogen bound system is derived -13.6 eV. Numerical results of the ground state modes of wave function for the hydrogen R(r) or the electron probability density function, has been presented. The numerical results ha...

In this research, we have developed cheap recyclable and task-specific acidic ionic liquids (AILs) 1-hydrogen-3-methylimidazolium hydrogen sulfate [Hmim]HSO4, 1-hydrogen-3-methylimidazolium chloride [Hmim]Cl, 2-pyrrolidonium hydrogensulfate [Hnhp]HSO4 and applied them in acid catalyzed synthesis of quinoxaline derivatives from 1,2-phenylendiamines and 1,2-dicarbonyl compounds. The products coul...

We optimized the geometries of the graphene and graphene with hydrogen using PW91VWN, PWCIPL,MPWLYP, G96LYP, G96141.0-210.6-310, 6-31G*Ievels of theory and compared our results with each other.We present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 A Also wecalcul...

clean hydrogen is the major energy carrier for power production. the conversion of co to co2 and zero emission during hydrogen energy production causes high capital cost. it is a matter of prestige to optimize the process in order to make zero emission and cost effective production of clean hydrogen energy and electric power. in this era, coal gasification is the most promising technology for t...

In this research, we have developed cheap recyclable and task-specific acidic ionic liquids (AILs) 1-hydrogen-3-methylimidazolium hydrogen sulfate [Hmim]HSO4, 1-hydrogen-3-methylimidazolium chloride [Hmim]Cl, 2-pyrrolidonium hydrogensulfate [Hnhp]HSO4 and applied them in acid catalyzed synthesis of quinoxaline derivatives from 1,2-phenylendiamines and 1,2-dicarbonyl compounds. The products coul...

Molecular structure, isomerism, conformational stability and intramolecular hydrogen bonding (IHB) of cis-enol forms of 1-(n-pyridyl)butane-1,3-diones (nPBD) (n = 2, 3, or 4) have been investigated by means of density functional theory (DFT) calculations. Energy differences for all possible nPBD cis-enol forms of isomers with respect to the most stable form of the correspondin...

In this study pre-combustion capture of carbon dioxide from hydrogen was performed using a 5A zeolite adsorber. A one column thermal pressure swing adsorption (TPSA) process was studied in the bulk separation of a CO2/H2 mixture (50:50 vol%). The adsorption dynamics of the zeolite bed were investigated by breakthrough experiments to select the suitable range for operational factors in the desig...