Abstract
A time-independent approach to calculate scattering matrix elements using the complex coordinate method is examined. This approach is based on a combination of the expressions derived by Tannor and Weeks [J. Chem. Phys. 98, 3884 (1993)] and by Kouri, Huang, Zhu, and Hoffman [J. Chem. Phys. 100, 3662 (1994)], with an analytic continuation of the Hamiltonian, while keeping the initial and final wave packets unscaled. The procedure is examined using a one dimensional Eckart barrier representing the H+H2 reaction, and a comparison between two complex scaling schemes and an optical potential one shows good convergence of the method. In addition, a one-dimensional electron scattering from a barrier is calculated, showing an advantage here of the complex-scaling approach over the optical potentials method when very light particles are involved in the dynamics. The complex-scaling version enables the use of iterative techniques, hence is a promising tool for calculating dynamics in large systems of light particles.
Published Version
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