First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

in present work, we have calculated the electronic properties including density of states and electron density for gan, inn and inxga1-xn  in wurtzite phase for x=0.5. the study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. in this report we concluded that inxga1-xn ba...

In this study, electronic structures of ground state of pure vanadium sub-nano clusters, Vn (n=2-5), and their interactions with small ligands for example CO and triplet O2 molecules are investigated by using density functional theory (DFT) calibration at the mPWPW91/QZVP level of theory. The favorable orientations of these ligands in interaction with pure vanadium sub-nano clusters were determ...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

an analytical equation of state by song and mason is developed to calculate the pvt properties ofmercury. the equation of state is based on the statistical-mechanical perturbation theory of hard convexbodies and can be written as a fifth-order polynomial in the density. there exists three temperaturedependentparameters in the equation of state; the second virial coefficient, an effective molecu...

The effect of monochloro and dichloro substitution into the ethyl portion on the pyrolysis of ethyl vinyl ether has been studied. This involved four possible monosubstituted derivatives and six disubstituted derivatives. For the monochloro derivatives, B- chloro substitution enhanced the rate constant while a- chloro substitution depressed it noticeably. For the dichloro derivatives, substi...

Traditional methods in electronic structure theory, in particular Hartree-Fock theory and its descendants, are based on the complicated many-electron wavefunction. The main objective of density functional theory is to replace the manybody electronic wavefunction with the electronic density as the basic quantity. Whereas the many-body wavefunction is dependent on 3N variables, three spatial vari...