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Vibrational resonances of non-rotating HCN in the excited electronic state

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The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics Aims and scope Submit manuscript

Abstract:

A multi reference internally contracted configuration interaction (MRCI) method is used to generate the potential energy function (PEF) of the excited electronic state of HCN molecule. The analytic representation of the PEF is employed to calculate complex eigenvalues (resonance positions and widths) by a discrete variable representation (DVR) of the Hamiltonian for the non-rotating (J =0) molecule. The computational method used is a variant of the filter-diagonalization technique based on a recursive polynomial expansion of the absorbing-boundary-conditions (ABC) Green operator. Reasonable agreement with existing experimental data is found.

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Authors and Affiliations

  1. Université Pierre et Marie Curie, Laboratoire de Dynamique des Ions, Atomes et Molécules (ESA 7066 du CNRS), 75252 Paris Cedex 05, France, , , , , , FR

    E. Soares Barbosa & R. McCarroll

  2. Institute of Physics, P.O. Box 57, 11001 Belgrade, Yugoslavia, , , , , , YU

    T. Grozdanov

  3. Université de Marne-la-Vallée, Laboratoire de Chimie Théorique, 93166 Noisy-le-Grand, France, , , , , , FR

    P. Rosmus

Authors
  1. E. Soares Barbosa
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  2. R. McCarroll
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  3. T. Grozdanov
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  4. P. Rosmus
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Additional information

Received 27 July 1999 and Received in final form 18 October 1999

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Soares Barbosa, E., McCarroll, R., Grozdanov, T. et al. Vibrational resonances of non-rotating HCN in the excited electronic state. Eur. Phys. J. D 10, 225–231 (2000). https://doi.org/10.1007/s100530050543

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  • DOI: https://doi.org/10.1007/s100530050543

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