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The stability and structure of the hyperlithiated molecules LiS and LiS: An experimental and ab initio study

The Journal of Chemical Physics, ISSN: 0021-9606, Vol: 101, Issue: 5, Page: 4190-4197
1994
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  • Citations
    21
    • Citation Indexes
      21
  • Captures
    1

Article Description

The thermodynamical properties of the hyperlithiated molecules Li S and LiS were investigated by means of Knudsen effusion mass spectrometry and their stability and structure were studied through ab initio molecular orbital calculations. The LiS and LiS molecules were found to be stable toward loss of one or two lithium atoms, respectively, to form the octet molecule LiS. The experimental dissociation energies were D(LiS-Li) = 33.1 ±1.6 and D(LiS-2Li)=83.9±2.7 kcal/mol. The atomization energies were determined as D(LiS) = 161.3±3.8 and D(LiS) = 211.9±4.2 kcal/mol. The ionization potential observed for LiS was 4.4±0.2 eV. From the theoretical calculations, the occupancies of nine valence electrons in Li S (C) and ten valence electrons in LiS (C) were seen as (5a)(3e) (6a)(7a) and (6a)(3b)(7a) (3b)(8a), respectively. The singly occupied 7a orbital of LiS and the highest occupied 8a orbital of LiS were found to be involved in the formation of a lithium "cage," which should contribute to the thermodynamic stability of these molecules. © 1994 American Institute of Physics.

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