Regularities in molecular geometries, force fields, and vibrational spectra of the titanium subgroup tetrahalides MX4 (M = Ti, Zr, Hf; X = F, Cl, Br, I): A nonempirical CISD + Q study

V. G. Solomonik, E. I. Izgorodina, T. P. Pogrebnaya

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Nonempirical calculations of the equilibrium internuclear distances Re, quadratic force constants fij, harmonic vibrational frequencies ωi, and infrared intensities Ai were performed at the configuration interaction level of quantum theory, including all single and double excitations augmented with the Davidson correction for quadruple excitations. Regularities in the behavior of the Re and fij parameters were established for the TiX4 → ZrX4 → HfX4 and MF4 → MCl4 → MBr4 → MI4 molecular series.

Original languageEnglish
JournalRussian Journal of Physical Chemistry A
Issue numberSUPPL. 2
Publication statusPublished - 1 Dec 2000
Externally publishedYes

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