Structural and Thermodynamic Properties of the Argon Dimer

• Arthur M. Halpern ^[1]
  1. [1] Indiana State University

     Indiana State University

     Township of Harrison, Estados Unidos

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 87, Nº 2 (February), 2010, págs. 174-179
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • Using readily available computational applications and resources, students can construct a high-level ab initio potential energy surface (PES) for the argon dimer. From this information, they can obtain detailed molecular constants of the dimer, including its dissociation energy, which compare well with experimental determinations. Using both numerical and analytical techniques, the PES can be used to provide the second virial coefficient of argon, which agrees well with the value obtained from equation-of-state studies. By applying statistical mechanical methods, students can also calculate the standard thermodynamic functions including the equilibrium constant for argon dimerization.