• Vibrational excitation resulting from electron capture in LUMO of F2 and HCl - A treatment using the time-dependent wave packet approach

• Fulltext

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

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

• Journal of Chemical Sciences

Volume 133, 2021
All articles
Continuous Article Publishing mode

• Editorial Note on Continuous Article Publication

Posted on July 25, 2019