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Ab initio study of scandium fluoride molecules: ScF, ScF2, AND ScF3

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Abstract

Equilibrium geometric parameters, normal mode frequencies and intensities in IR spectra, atomization enthalpy, and relative energies of low-lying electronic states of scandium fluoride molecules (ScF, ScF2, and ScF3) are calculated by the coupled-cluster method (CCSD(T)) in triple-, quadruple, and quintuple-zeta basis sets with the subsequent extrapolation of the calculation results to the complete basis set limit. The ScF molecule is also studied by the CCSDT technique. The error in the approximate calculation of triple excitations in the CCSD(T) method does not exceed 0.002 Å for the equilibrium internuclear distance R e, 4 cm−1 for the vibrational frequency, and 0.2 kcal/mol for the dissociation energy of the molecule. In the ground electronic state \(\tilde X^2 \) A 1(C 2ν ) of ScF2 molecules, R e(Sc-F) = 1.827 Å and αe(F-Sc-F) = 124.2°; the energy barrier to bending (linearization) h = E min(D g8h ) − E min(C2ν) = 1652 cm−1. The relative energies of Ã2Δ g and \(\tilde B^2 \)Π g electronic states are 3522 cm−1 and 14633 cm−1 respectively. The bond distance in the ScF3 molecule (\(\tilde X^1 \) A′1, D 3h ) is refined: R e(Sc-F) = 1.842 Å. The atomization enthalpies Δat H 0298 of ScF k molecules are 139.9 kcal/mol, 289.0 kcal/mol, and 444.8 kcal/mol for k = 1, 2, 3 respectively.

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Authors and Affiliations

  1. Laboratory of Quantum Chemistry, Institute of Thermodynamics and Kinetics of Chemical Processes, Ivanovo State University of Chemistry and Technology, Ivanovo, Russia

    V. G. Solomonik & A. A. Mukhanov

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  1. V. G. Solomonik
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  2. A. A. Mukhanov
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Correspondence to V. G. Solomonik.

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Original Russian Text Copyright © 2012 by V. G. Solomonik and A. A. Mukhanov

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Translated from Zhurnal Strukturnoi Khimii, Vol. 53, No. 1, pp. 34–40, January–February, 2012.

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Solomonik, V.G., Mukhanov, A.A. Ab initio study of scandium fluoride molecules: ScF, ScF2, AND ScF3 . J Struct Chem 53, 28–34 (2012). https://doi.org/10.1134/S0022476612010039

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