Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Further Applications of Molecular Orbital Calculations for Solid HF According to Pseudolattic Method

  • Kim, Jin-Seog (Department of Chemistry, Korea Advanced Institute of Science and Tehnology) ;
  • No, Kyoung-Tai (Department of Chemistry, Korea Advanced Institute of Science and Tehnology) ;
  • Jhon, Mu-Shik (Department of Chemistry, Korea Advanced Institute of Science and Tehnology)
  • Published : 1984.04.20
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Abstract

The molecular orbital calculations for solid HF are performed by using the pseudolattice method considering the coulomb lattice sum. In order to obtain the reliable net atomic charges and lattice energy of one dimensional chains, the limited counting of interactions terms up to second neighbours for zig-zag chain and third neighbours for linear chain are sufficient in this calculation. In three dimensional solid HF, the contribution of interaction energy between non-hydrogen bonded neighbours to lattice energy is about 3.5% and the lattice energy of nonpolar structure is stablized by 2.05 kcal/mole compared with that of polar structure. And, this method is further tested and compared with the other methods.

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