Walsh Diagrams: Molecular Orbital and Structure Computational Chemistry Exercise for Physical Chemistry

• Carrie S. Miller ^[1] ; Mark Ellison ^[2]
  1. [1] Azusa Pacific University

     Azusa Pacific University

     Estados Unidos

     
  2. [2] Ursinus College

     Ursinus College

     Borough of Collegeville, Estados Unidos

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 92, Nº 6, 2015, págs. 1040-1043
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • The increasing importance of computational chemistry in modern chemistry provides an impetus to increase the incorporation of computational exercises in the undergraduate chemistry curriculum. Herein, a computational chemistry exercise that can be used in a physical chemistry course is described. In this exercise, students build a series of AH2 molecules in the computational chemistry software Spartan and construct Walsh diagrams for the molecules from calculations of the molecular orbital energies as a function of bond angle. The Walsh diagrams are then used to predict the bond angle of the ground state of each molecule. The exercise focuses on creating a connection between molecular orbital theory and molecular structure and investigating the effects of using different methods and basis sets on the molecular orbital energies. This exercise provides a means for students to visualize and explore the molecular orbitals of small molecules.