Empirically Corrected Electronic Structure Calculations Applied to the Enthalpy of Combustion Physical Chemistry Laboratory

• James W. Mazzuca ^[1] ; Alexis R. Downing ^[1] ; Christopher Potter ^[1]
  1. [1] Alma College

     Alma College

     City of Alma, Estados Unidos

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 96, Nº 6, 2019, págs. 1165-1170
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • A method for using electronic structure calculations to predict the standard molar enthalpy of combustion for hydrocarbons is presented. In this approach, simple geometry optimizations can be used to accurately compute the enthalpy of combustion within 3% of the experimental value using Hartree–Fock, MP2, or virtually any functional in density functional theory calculations. This approach keeps the electronic structure calculations conceptually simple and computationally cheap, making this method accessible for a teaching lab with only minimal computational resources. This method is especially applicable to the bomb calorimeter experiment that typically appears in the physical chemistry teaching laboratory, and we provide an example of how our electronic structure calculations can be integrated into the laboratory curriculum.