ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Calculation of Vibrational Wavenumbers of Octahedral Closed-Shell Complexes Using Semiempirical Methods of Quantum Chemistry

L.T. Nagy, M. Liška, and R. Piatrik

Institute of Inorganic Chemistry, Slovak Academy of Sciences, SK-842 36 Bratislava

Abstract: The equilibrium geometries and the wavenumbers of all vibration modes were computed for closed-shell systems MX₆^2- (M = Ti, Zr, Hf, X = F, Cl). Quasi-relativistic parametrization of INDO/1 method was used for all studied. systems. Complexes containing Ti were studied by both the nonrelativistic CNDO/2 and INDO/2 method, too. The results show reasonable agreement with the experimental data. The quasi-relativistic INDO/1 method provides substantially better reproduction of experimental data than the nonrelativistic parametrizations.

Full paper in Portable Document Format: 475a279.pdf

Chemical Papers 47 (5) 279–281 (1993)