Wavepacket propagation for reactive scattering using real L 2 eigenfunctions with damping

Literature Information

Publication Date 2000-02-07
DOI 10.1039/A907983A
Impact Factor 3.676
Authors

Sergei Skokov, Joel M. Bowman


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Abstract

A wavepacket propagation method for reactive scattering using real L2 eigenstates is proposed and tested. The wavepacket propagation is carried out by explicit time evolution of a basis of real L2 eigenstates. The wavepacket is damped at each time step to avoid unphysical reflections at the grid edges and then re-expanded in terms of the real eigenstates. Most of the computational effort is associated with the calculation of eigenstates, while the propagation in the real L2 basis and analysis are relatively inexpensive. In addition, once the L2 basis is available the wavepacket propagation for any initial state can be done very efficiently. Propagation by complex L2 eigenstates is also briefly reviewed. In this approach no explicit time propagation is required since the time-to-energy wavepacket transformation is analytical for any given potential. Applications of both methods for a one-dimensional Eckart potential show excellent agreement with exact results for the energy dependence of the reaction probability. The real L2 approach is also applied to three-dimensional D+H2 for zero total angular momentum. Reaction probabilities for H2(v=0, j=0–5), summed over final DH states, as well as the cumulative reaction probability are presented over a wide energy range and compared to previous accurate results.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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