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      Permanent link:
      https://www.ias.ac.in/article/fulltext/jcsc/124/01/0141-0148

    • Keywords

       

      Vibrational excitation; time-dependent wave packet approach; shape resonance; boomerang model; impulse model.

    • Abstract

       

      Vibrational excitation cross-sections $\sigma_{v_f \leftarrow v_i}$(𝐸) in resonant e-F2 and HCl scattering are calculated from transition matrix elements $T_{v_f \leftarrow v_i}$(𝐸) obtained using Fourier transform of the cross correlation function $\langle \phi_{v_f} (R) | \Phi_{v_i} (R, t) \rangle$. where $\Psi_{v_i} (R,t) \approx e^{i \hbar H_{AB^-}(R)t} \phi_{v_i} (R)$. Time evolution under the influence of the resonance anionic Hamiltonian H$_{AB^-}$ (AB=F2/HCl) is effected using Lanczos reduction technique followed by fast Fourier transform and the target (AB) vibrational eigenfunctions $\phi_{ν_i}$ (𝑅) and $\phi_{v_f}$ (𝑅) are calculated using Fourier grid Hamiltonian method applied to potential energy (PE) curve of the neutral target. The resulting vibrational excitation cross-sections provide reasonable agreement with experimental and other theoretical results.

    • Author Affiliations

       

      Bhavesh K Shandilya1 Manabendra Sarma2 Satrajit Adhikari3 Manoj K Mishra1

      1. Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400 076, India
      2. Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati 781 039, India
      3. Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032, India

    • Dates

       
      Published
      January 2012

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