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Journal of Structural Chemistry

2012 year, number 5

STRUCTURE and SPECTRa of the molecules of Manganese, Iron, and cobalt trifluorides: A CCSD(T) study in the complete basis set

V. G. Solomonik, A. A. Mukhanov
Keywords: manganese trifluoride, iron trifluoride, cobalt trifluoride, structure of molecules, Jahn-Teller effect, vibrational frequencies, atomization enthalpy, coupled cluster method, extrapolation to the complete basis set limit
Pages: 830-848


The coupled-cluster singles and doubles with perturbative triples (CCSD(T)) method in triple-, quadruple-, and quintuple-zeta basis sets with extrapolation to the complete basis set limit is used to analyze the properties of MnF3, FeF3, and CoF3 molecules. The relative energies of low-lying electronic states are determined. The Jahn-Teller effect is investigated in the ground electronic state 5E′ of the MnF3 molecule and the first excited electronic state 5E″ of the CoF3 molecule. Geometric parameters, atomization enthalpies, vibrational frequencies, intensities in the infrared and Raman spectra are found with high accuracy. The assignment of the bands observed in the low-frequency region of the IR and Raman spectra of MnF3 and CoF3 molecules are revised.