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Journal of Chemical Physics / Volume 126 / Issue 9 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 126, 094301 (2007); http://dx.doi.org/10.1063/1.2464094 (9 pages)

Theoretical study of the double Renner effect for math 2Π MgNC/MgCN: Higher excited rovibrational states

Tina Erica Odaka1, Vladlen V. Melnikov1, Per Jensen1, Tsuneo Hirano2, Bruno Lang3, and Peter Langer3

1Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Wuppertal, D-42097 Wuppertal, Germany
2Department of Chemistry, Faculty of Science, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo 112-8610, Japan
3Department of Mathematics and Computer Science, Faculty of Mathematics and Natural Sciences, University of Wuppertal, D-42097 Wuppertal, Germany

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(Received 22 November 2006; accepted 9 January 2007; published online 1 March 2007)

The authors report here the implementation of a newly developed, highly efficient matrix diagonalization routine in the DR program [ T. E. Odaka et al., J. Mol. Struct. 795, 14 (2006) ]. The DR program solves the rovibronic Schrödinger equation for a triatomic molecule with a double Renner effect, i.e., with two accessible linear arrangements of the nuclei at which the electronic energy is doubly degenerate. With the new routines, the authors can extend the DR calculations of rovibronic energies for math 2Π MgNC/MgCN by considering a much larger set of rovibronic states, in particular, states at higher J values, than the authors were able to access previously.

© 2007 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. THEORY
    1. The Hamiltonian matrix
    2. The contraction scheme
  3. THE NEWLY DEVELOPED DIAGONALIZATION METHOD
  4. APPLICATION TO math 2Π MgNC/MgCN
    1. Results
    2. The contracted matrix blocks
  5. SUMMARY AND CONCLUSION

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KEYWORDS and PACS

Keywords

magnesium compounds, rotational-vibrational states, excited states, Schrodinger equation, ab initio calculations, physics computing, potential energy surfaces

PACS

  • 33.20.Vq

    Vibration-rotation analysis

  • 33.15.Mt

    Rotation, vibration, and vibration-rotation constants

  • 31.15.A-

    Ab initio calculations

  • 31.50.Df

    Potential energy surfaces for excited electronic states

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2464094

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    T. E. Odaka, T. Hirano, and P. Jensen, J. Mol. Struct. 795, 14 (2006)JCPSA6000036000002000519000001.

    T. E. Odaka, T. Taketsugu, T. Hirano, and U. Nagashima, J. Chem. Phys. 115, 1349 (2001)JCPSA6000115000003001349000001.

    J. T. Hougen, J. Chem. Phys. 36, 519 (1962)JCPSA6000036000002000519000001.


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