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Öğe Equilibrium structure of CuO and CuS using the interionic force model(Natl Inst Optoelectronics, 2007) Dalgic, S. Senturk; Canan, C.; Caliskan, M.The molecular structure of monomeric CuO and CuS has been determined by recent quantum chemical calculations and electron diffraction experiments. In the present work, the molecular dynamics of the interionic force model has been applied to obtain the equilibrium structure of these molecules. The equilibrium bond lengths and bond angles obtained have compared with the experimental data and reported values. It has been noted that the theoretical methods applied so far are mostly based on density functional theory and the reported results were much away from the experimental values. The results obtained in this work, are the overall agreement with experimental values. The partial pair distribution functions have been calculated with the HNC approximation using the interatomic pair potentials determined by the presented model.Öğe Equilibrium structure of germanium selenide GenSem clusters(Natl Inst Optoelectronics, 2010) Dalgic, S. Senturk; Caliskan, M.; Canan, C.A refined model for the interionic interactions in GenSem clusters by an analysis of data on their molecular structures has been studied. The adopted potential energy function is based on the interionic force model proposed by Akdeniz and Tosi. The microscopic model used for GenSem clusters incorporates the Born Model of cohesion and shell model for vibrational motions, bond length and crystal defects. Busing overlap repulsive energy form have been used with electron shell deformability described through the effective valences, the electric and overlap polarizabilities of the ions. The equilibrium molecular structures have also been predicted by the molecular dynamics calculations based on proposed model. It has been shown that the calculated bond lengths and bond angles are in good agreement with experimental data and those obtained by chemical structure calculations. In addition, the liquid structure of GeSe is obtained by Variational Hypernetted Chain (VMHNC) approximation and molecular dynamics (MD) simulation using the effective potential derived from the interionic force model within the polarizable ion potential.Öğe Equilibrium structure of germanium sulfur GenSm clusters(Natl Inst Optoelectronics, 2007) Dalgic, S. Senturk; Caliskan, M.We determine a refined model for the interionic interactions in GenSm clusters by an analysis of data on their molecular structures. The adopted potential energy function is based on the interionic force model proposed by Akdeniz and Tosi. The microscopic model used for GenSm clusters incorporates the Born Model of cohesion and shell model for vibrational motions, bond length and crystal defects. Electron shell deformability is described through the effective valences, the electric and overlap polarizabilities of the sulfurs. The two different overlap repulsive energy form have been tested. The equilibrium molecular structure has also been predicted with molecular dynamics simulation. It has been shown that the calculated bond lengths and bond angles are in good agreement with experimental data and those obtained by chemical structure calculations. In addition, the liquid structure of GeS2 is obtained by Variational Hypernetted Chain (VMHNC) approximation using the effective potential derived from the interionic force model within the polarizable ion potential.Öğe Equilibrium structure of tantalum oxygen clusters(Amer Inst Physics, 2007) Dalgic, S. Sentuerk; Caliskan, M.We determine a refined model for the interionic interactions in TaOn clusters by an analysis of data on their molecular structures. The potential energy function of an ionic cluster we adopt is based on the interionic force model proposed by Akdeniz and Tosi. The microscopic model used for Tantalum oxygen clusters incorporates the Born Model of cohesion and shell model for vibrational motions and crystal defects. Electron shell deformability is described through the effective valences, the electric and overlap polarizabilities of the oxygens, the electric polarizability of the tantalum ions. The two different overlap repulsive energy form have been tested. The molecular structure of clusters in equilibrium have been shown. It has been found in a good agreement for the bond lengths and bond angles by comparing with those obtained by chemical structure calculations and experimental data. Thus the applicability of interionic model is tested for transition metal oxide clusters.Öğe Molecular structure calculations of monomeric and dimeric of rare earth chlorides(Natl Inst Optoelectronics, 2009) Dalgic, S.; Caliskan, M.In this work, the molecular geometries and vibrational frequencies of selected rare-earth trichlorides (YCl3, CeCl3, DyCl3) and their dimerics were computed using the interionic force model. In order to the determine of the model parameters, we have fitted the measurement value of the breathing mode of molecular dimerics in molecular structure calculations. It has been indicated that the ground state structures of monomeric rare-earth thrichlorides have D-3h symmetry and their dimerics have D-2h symmetry. The results for the equilibrium bond lengths, bond angles and vibrational frequencies are compared with the measured values obtained from electron diffraction and with the results of other theoretical calculations. The agreement can be considered as very reasonable.
