Abstract

The structures of neutral SF_n ( n = 1÷6 ) molecules were calculated by ab initio methods of GAMESS software package. There ionization energies of molecular orbitals were also obtained in case of neutral molecules. There were made a comparative analyses based on the results of calculations of molecular orbitals’ ionization energies and the experimental appearance energies of SF_k⁺ ion fragments from SF_n molecules

Keywords: appearance energy, ionization energy, molecular orbital, ion fragment

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