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Il Nuovo Cimento B (1965-1970)

, Volume 55, Issue 2, pp 476–480 | Cite as

Van der Waals interactions and the packing of molecular crystals

III. — Adamantane
  • A. M. Liquori
  • E. Giglio
  • L. Mazzarella
Article

Summary

The potential energy of the tetragonal phase of adamantane, which crystallizes in space groupP42 1 C, has been computed as a function of the unit cell parametersa andc and of the angleψ, which represents a rotation about the tetragonal axisc, by using potential functions in order to describe interactions between nonbonded atoms. The results show that the parametersψ anda andc may be predicted succesfully within 1o and within about 2% respectively when suitable sets of potential functions are used.

Keywords

Potential Energy Potential Function Adamantane Hexamethylbenzene Potential Func 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Riassunto

L’energia potenziale in un cristallo di adamantano, gruppo spazialeP421C, viene calcolata in funzione dei parametri della cella elementarea ec e dell’angolo di rotazioneϕ intorno all’asse tetragonale parallelo all’assec, usando funzioni di potenziale per descrivere le interazioni tra atomi non direttamente legati. I risultati mostrano che gli errori suϕ e sua ec sono contenuti rispettivamente entro 1o ed entro il 2% se vengono usate appropriate funzioni di potenziale.

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Copyright information

© Socictà Italiana di Fisica 1968

Authors and Affiliations

  • A. M. Liquori
    • 1
  • E. Giglio
    • 1
  • L. Mazzarella
    • 2
  1. 1.Centro Nazionale di Chimica delle Macromolecole del CNR, Sezione IIIIstituto di Chimica Fisica dell’UniversitàRoma
  2. 2.Istituto di Chimica dell’UniversitàNapoli

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