Satrajit Adhikari
Articles written in Journal of Chemical Sciences
Volume 106 Issue 2 April 1994 pp 553-568
Satrajit Adhikari S P Bhattacharyya
A local grid method for modelling real-time quantum dynamical events is formulated. The formulation is straightforward for 1-D systems. For more than one dimension, appeal has to be made to mean-field approximation of the appropriate kind. The simplest mean-field model results in time-dependent Hartree-Fourier grid method. The relationship of the proposed method with some other methods available in the literature is examined. A few examples of numerical applications dealing with (i) the dynamics of dissociation and ionization processes in diatoms and atoms respectively and (ii) tunnelling dynamics in the intramolecular H-atom transfer phenomenon are presented.
Volume 119 Issue 5 September 2007 pp 385-389
Raman Kumar Singh Manabendra Sarma Ankit Jain Satrajit Adhikari Manoj K Mishra
Results from application of a new implementation of the time-dependent wave packet (TDWP) approach to the calculation of vibrational excitation cross-sections in resonant e-CO scattering are presented to examine its applicability in the treatment of e-molecule resonances. The results show that the SCF level local complex potential (LCP) in conjunction with the TDWP approach can reproduce experimental features quite satisfactorily.
Volume 122 Issue 4 July 2010 pp 491-510 Full Papers
Subhankar Sardar Amit Kumar Paul Satrajit Adhikari
We perform the nuclear dynamics simulation to calculate the broad band as well as better resolved (a)
Volume 124 Issue 1 January 2012 pp 51-58
Subhankar Sardar Satrajit Adhikari
We have performed a nuclear dynamics simulation to calculate photoelectron spectra and population profiles of benzene radical cation (C_{6}H$^+_6$) employing the parallelized Time Dependent Discrete Variable Representation (TDDVR) approach. For this purpose, we have considered
Volume 124 Issue 1 January 2012 pp 141-148
Bhavesh K Shandilya Manabendra Sarma Satrajit Adhikari Manoj K Mishra
Vibrational excitation cross-sections $\sigma_{v_f \leftarrow v_i}$(𝐸) in resonant e-F_{2} 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=F_{2}/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.
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