Abstract
For rigid polyatomic molecules, a procedure is described for determining their equilibrium geometrical structures by processing gas-phase electron diffraction, spectroscopy, and quantum-chemical data. The efficiency of the procedure is demonstrated by reference to the 1,2-thiaarsol molecule. For this molecule, quantum-chemical calculations of different degrees of complexity have been carried out, and harmonic and anharmonic force fields have been constructed. The force constants were employed for determining the equilibrium geometry from experimental data. Analysis of the results of this study suggests that the calculated vibrational corrections to the internuclear distances are almost independent of the level of the quantum-chemical calculations.
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Original Russian Text Copyright © 2004 by Yu. I. Tarasov, I. V. Kochikov, D. M. Kovtun, N. Vogt, B. K. Novosadov, and A. S. Saakyan
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Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 822–829. September–October, 2004.
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Tarasov, Y.I., Kochikov, I.V., Kovtun, D.M. et al. Electron Diffraction Determination of Equilibrium Structure for Rigid Molecules. Equilibrium Configuration of 1,2-Thiaarsol According to Gas-Phase Electron Diffraction and Quantum-Chemical Data. J Struct Chem 45, 778–785 (2004). https://doi.org/10.1007/s10947-005-0058-x
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DOI: https://doi.org/10.1007/s10947-005-0058-x