A new proof of the molecular Hamiltonian in Radau coordinates for triatomic molecules based on tensor form

Ebrahimi, H ; Sharif University of Technology | 2008

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  1. Type of Document: Article
  2. DOI: 10.1080/00268970801898512
  3. Publisher: 2008
  4. Abstract:
  5. A generalized coordinates molecular Hamiltonian for polyatomic molecules has been obtained. Using this Hamiltonian in Radau coordinates as the orthogonal coordinates, the molecular Hamiltonian is derived for tri-atomic molecules. An exact derivation is presented of the molecular Hamiltonian in different axis embedding such as bond embedding, bisector embedding, and the linear combination of Radau vector coordinates. In addition, the symmetrized Radau coordinates are considered as an example for this general formulation. This new approach is greatly simplified. Also presented are simple and explicit expressions without cross-terms in Radau coordinates as vibrational variables
  6. Keywords:
  7. Molecules ; Atomic molecules ; Cross-terms ; Explicit expressions ; General (CO) ; Generalized coordinates ; Hamiltonian ; Linear combination (LC) ; Molecular hamiltonian ; new approaches ; polyatomic molecules ; Radau coordinates ; Triatomic molecules ; Hamiltonians
  8. Source: Molecular Physics ; Volume 106, Issue 5 , 2008 , Pages 643-648 ; 00268976 (ISSN)
  9. URL: https://www.tandfonline.com/doi/abs/10.1080/00268970801898512