A.Yu. Ermilov, A.V. Avdey, Yu.M. Kiselev
V.A. Fock School on Quantum and Computational Chemistry 2001. http://qcc.ru/~fock/ui/gateway.phtml
ABSTRACT. In the limits of the molecular modeling was solved problem of substitutions W(VI) on Rh(VI) using ab initio quantum- chemical calculations. The fragment of elementary cell of scheelite containing 5 tetrahedrons <WO4> modified by ions K+ was chose as the modeling cluster. The correspondence of structure-s type in the minimum of energy with initial geometry model cluster was noted. Small difference in the equilibrium distance W-O in central tetrahedron between initial cluster (1.774 A) and sheelite lattice (1.78 A) was found. The correspondence of the optimal geometry of cluster <K10WO4(WO4)4> with experimental results of substitutions Rh let us to start the investigations of thin effects of distortions of structure, where W(VI) was substituted on Rh(VI).