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Issue 5, 1997
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Negative imaginary potentials in time-dependent quantum molecular scattering

Abstract

Reflection or wrap around of the wavefunction from the grid edges is often avoided in time-dependent quantum mechanical calculations by using a negative imaginary potential (NIP) near the grid edges. The stability of the various (second-order differencing, split operator, Chebyshev polynomial and short iterative Lanczos) schemes used, in conjunction with the NIP, for time evolution is discussed using collinear (He, H 2 + ) collisions as a test case. It is shown that the difficulties encountered in obtaining converged reaction probability [P R (E)] values at high energies for the system when NIPs are used, are avoided by using a properly chosen damping function externally.

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Article information


J. Chem. Soc., Faraday Trans., 1997,93, 773-779
Article type
Paper

Negative imaginary potentials in time-dependent quantum molecular scattering

S. Mahapatra and N. Sathyamurthy, J. Chem. Soc., Faraday Trans., 1997, 93, 773
DOI: 10.1039/A605778K

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