1. Vibrational excitation resulting from electron capture in LUMO of F and HCl - A treatment using the time-dependent wave packet approach.
- Author
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SHANDILYA, BHAVESH, SARMA, MANABENDRA, ADHIKARI, SATRAJIT, and MISHRA, MANOJ
- Subjects
ELECTRON capture ,VIBRATION (Mechanics) ,FOURIER transforms ,HYDROCHLORIC acid ,WAVE functions ,MATHEMATICAL models ,POTENTIAL energy surfaces ,LANCZOS method ,SCATTERING (Physics) ,MOLECULAR orbitals - Abstract
Vibrational excitation cross-sections $\sigma_{\nu_f \leftarrow \nu_i } (E)$ in resonant e-F and HCl scattering are calculated from transition matrix elements $T_{\nu_f \leftarrow \nu_i } (E)$ obtained using Fourier transform of the cross correlation function $\left\langle {\phi_{\nu_f } \left( R \right)\vert \Psi_{\nu_i } \left( {R,t} \right)} \right\rangle $ where $\Psi_{\nu_i } \left( {R,t} \right)\approx e^{-i\hbar H_{AB^-} \left( R \right)t}\phi_{\nu { }_i} \left( R \right)$. Time evolution under the influence of the resonance anionic Hamiltonian H- (AB=F/HCl) is effected using Lanczos reduction technique followed by fast Fourier transform and the target (AB) vibrational eigenfunctions $\phi _{\nu_i } \left( R \right)$ and $\phi_{\nu_f } \left( R \right)$ 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. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]
- Published
- 2012
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