Papers by Keyword: DV-Xα Method

Abstract: sotropic and directional autocorrelation functions have been calculated using the DV-Xα method on polyethylene type clusters to investigate the effect of its characteristic dimensionality of the wavefunctions. Directional autocorrelation functions are calculated along the c-axis, the direction of the long chain of carbon atoms, and along an axis perpendicular to it. The analysis of the molecular orbital dependence of the autocorrelation function reveals that the long range order along the c-axis can be enhanced as increasing the length of the cluster and the orbitals near the highest occupied molecular orbital have a key role for the one-dimensional order.

Abstract: sotropic and directional autocorrelation functions are calculated for 14 electron diatomic molecules, N₂, CO, and BF, using the DV-Xα method. In order to investigate the effect of chemical bonds for the molecules, directional autocorrelation functions parallel and perpendicular to the bond are investigated. The anisotropies of the directional autocorrelation functions of N₂ and CO are different from the anisotropy of BF, which has a wave shape.

Abstract: The Fe-deficient troilite phase of the composition range between FeS_1.00 and FeS_1.40 was investigated in terms of the phase equilibrium, the crystal structure, and the electronic states. The Fe-vacancy relaxes the Fe₃-cluster in the troilite structure. The vanadium impurity closes the Fe₃-clusters in face to face manner. The electronic state modification of the idealized troilite FeS by the Fe-vacancy formation and the vanadium impurity substitution are calculated by DV-Xαcluster method to discuss the deficient troilite phase.

Abstract: The results obtained in this study confirm that the hydration of C4AF (C: CaO, A: Al2O3, F: F2O3) is retarded by the presence of silicate ions in the solution. In practical terms, C4AF has a low hydraulic reactivity in solution containing silicate ions. The silicate ions in the solution are adsorbed on the surface of the C4AF particles, and they form a silica layer on the surface. From the results of the calculation with the DX-Xα method, it is also believed that silicate ions adsorbed on the surface are very stable, and that there are strong interactions between silicate ions and the surface of C4AF.