IDEAS home Printed from https://ideas.repec.org/a/wsi/ijmpcx/v10y1999i07ns0129183199000966.html
   My bibliography  Save this article

Vibronic Extended Hückel Theory And The Forces In Molecules

Author

Listed:
  • JORGE RICARDO LETELIER

    (Departamento de Química, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Casilla 2777, Santiago, Chile)

Abstract

A method is presented that allows the computation of the forces acting on the atoms in a molecule along each of the symmetry nuclear displacements coordinates. The method works within the Extended Hückel formalism and makes use of the standard output of a charge-iterated calculation. In this work, examples are given of the different contributions to the total force, arising from the populated molecular orbitals, that act on the atoms in several diatomic molecules and the shape of the vibrational potential is analyzed. Also, the distortions (Peierls) that take place in a linear triatomic system of hydrogen atoms is also examined under this viewpoint.

Suggested Citation

  • Jorge Ricardo Letelier, 1999. "Vibronic Extended Hückel Theory And The Forces In Molecules," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 10(07), pages 1177-1192.
    • Handle: RePEc:wsi:ijmpcx:v:10:y:1999:i:07:n:s0129183199000966
    DOI: 10.1142/S0129183199000966
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0129183199000966
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0129183199000966?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    More about this item

    Keywords

    Vibronic interactions; Orbital forces;

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:wsi:ijmpcx:v:10:y:1999:i:07:n:s0129183199000966. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/ijmpc/ijmpc.shtml .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.