• DocumentCode
    2835575
  • Title

    Umbrella Inversion Processes. Disentanglement of the Vibration-rotation Problem and Eigenfunctions

  • Author

    Lombardi, Andrea ; Ragni, Mirco ; de Fernandes, Iranderly Fernandes

  • fYear
    2012
  • fDate
    18-21 June 2012
  • Firstpage
    77
  • Lastpage
    82
  • Abstract
    The umbrella inversion mode is a large amplitude motion characteristic of four atom molecules of type AB3 (such as ammonia and the hydronium ion) and is a mechanism for chirality inversion of pyramidal molecules. A reduced dimension approach to the modelling of the umbrella inversion can be obtained by enforcing C3v symmetry, that is the minimum symmetry group of the equilibrium configuration of the AB3 systems. The conservation of the C3v symmetry along the inversion path, is obtained working with a particular hyper spherical representation.
  • Keywords
    Differential equations; Eigenvalues and eigenfunctions; Kinematics; Mathematical model; Polynomials; Shape; analytic solution; hyperspherical coordinates; symmetric top wave functions; umbrella motion;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    Computational Science and Its Applications (ICCSA), 2012 12th International Conference on
  • Conference_Location
    Salvador, Bahia, Brazil
  • Print_ISBN
    978-1-4673-1691-0
  • Type

    conf

  • DOI
    10.1109/ICCSA.2012.22
  • Filename
    6257613