Elsevier

Chemical Physics Letters

Volume 62, Issue 2, 1 April 1979, Pages 389-395
Chemical Physics Letters

Spheroidal multipolar expansions for intermolecular energy in crystal theory. Lattice energy and cell dimensions of the orthorhombic structure of benzene crystal

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Abstract

The oblate spheroidal formalism for the interaction energy between two non-overlapping ellipsoidal charge distributions is applied to the determination of the lattice energy and cell dimensions of the orthorhombic structure of benzene crystal. The molecules are assimilated to quadrupolar oblate ellipsoids and the pair potential is assumed to be a sum of two terms: a Kihara core-potential extended to oblate ellipsoids and the spheroidal quadrupolar interaction. The value so obtained for the lattice energy is -51.3 kJ mole-1 at unit cell dimensions of 7.7, 8.1 and 7.4 A, while the observed heat of sublimation corrected for zero-point vibration is -52.3 kJ mole-1 and the experimental cell dimensions are 7.39, 9.42 and 6.81 A at 138 K.

References (13)

  • M. Aubert-Frécon

    Chem. Phys.

    (1978)
  • M. Aubert-Frécon

    Chem. Phys.

    (1978)
  • E.G. Cox et al.

    Proc. Roy. Soc. A

    (1958)
  • T. Kihara

    Rev. Mod. Phys.

    (1953)
    T. Kihara

    Advan. Chem. Phys.

    (1963)
  • P.G. Francis et al.

    J. Chem. Thermodyn.

    (1969)
  • R.L. Shoemaker et al.

    J. Chem. Phys.

    (1969)
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