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- W2017789738 abstract "The lattice energy of the crystals of halogen molecules Cl 2 and I 2 is calculated for orthorhombic structure (space group Bmab ) and cubic structure (space group P a 3) by varying lattice parameters ( a , b , c , and the orientation angle, ϕ, of the molecular axes) and finding the minimum of the energy. A Lennard-Jones type potential was assumed between nuclei of the interacting molecules. For chlorine, the following results were obtained: (1) orthorhombic structure: a /2=2.8, b /2=4.1, c /2=2.2(Å), ϕ=37°, U =-6426×10 -16 erg/molecule, (2) cubic structure: a /2=2.92 (Å), U =-6569×10 -16 erg/molecule. Thus, the cubic structure has a little lower energy than the orthorhombic structure. A similar situation was found for iodine. Possible inappropriate ratio between the two coefficients in the Lennard-Jones potential does not seem to account for the observed stability of the orthorhombic structure. Formation of partial covalent bonds between molecules in this structure, but not in the cubic structure, may account for the stability of the former. A rough estimate of the energy due to partial covalent bonding was made and is shown to be quite important for the stability." @default.
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- W2017789738 date "1962-08-01" @default.
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- W2017789738 title "The Crystal Structure and Lattice Energy of Halogen Molecules" @default.
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- W2017789738 doi "https://doi.org/10.1143/jpsj.17.1262" @default.
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