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Electronic structure and one-electron properties of the MoO2Cl2 molecule. Electronic spectra of the MoO2Cl2, MoO2Br2 and WO2Br2 molecules

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Abstract

The SCF-X α-SW method in an overlapping atomic spheres approximation has been used to calculate the electronic structure, ionization potentials, energies and oscillator strengths of the allowed optical transitions and also some of the one-electron properties of the MoO2Cl2 molecule. The electronic absorption spectra of vapours over molybdenum and tungsten dioxodibromides have been measured. Interpretation of the experimental electronic absorption spectra of the MoO2Cl2, MoO2Br2 and WO2Br2 molecules is discussed.

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Topol, I.A., Chesnyi, A.S., Kovba, V.M. et al. Electronic structure and one-electron properties of the MoO2Cl2 molecule. Electronic spectra of the MoO2Cl2, MoO2Br2 and WO2Br2 molecules. Theoret. Chim. Acta 61, 369–377 (1982). https://doi.org/10.1007/BF00550415

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  • DOI: https://doi.org/10.1007/BF00550415

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