The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.
Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H2→HD+H reactive scattering
Abstract
We show how to extract S matrix elements for reactive scattering from just the real part of an evolving wave packet. A three-term recursion scheme allows the real part of a wave packet to be propagated without reference to its imaginary part, so S matrix elements can be calculated efficiently. Our approach can be applied not only to the usual time-dependent Schrödinger equation, but to a modified form with the Hamiltonian operator Ĥ replaced by f(Ĥ), where f is chosen for convenience. One particular choice for f, a cos−1 mapping, yields the Chebyshev iteration that has proved to be useful in several other recent studies. We show how reactive scattering can be studied by following time-dependent wave packets generated by this mapping. These ideas are illustrated through calculation of collinear H+H2→H2+H and three-dimensional (J=0)D+H2→HD+D reactive scattering probabilities on the Liu–Siegbahn–Truhlar–Horowitz (LSTH) potential energy surface.
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Citations
Cites
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Scattering Theory of Waves and Particles
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Solution of the Schrödinger equation by a spectral method
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The Symmetric Eigenvalue Problem
Parlett, B. N. (1998) · Society for Industrial and Applied Mathematics eBooks · doi:10.1137/1.9781611971163 · Cited by 3,192
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Numerical Methods for Large Eigenvalue Problems: Revised Edition
Saad, Y. (2011) · doi:10.1137/1.9781611970739 · Cited by 2,364
Digital Spectral Analysis with Applications
Marple, S. L., & Carey, W. M. (1989) · The Journal of the Acoustical Society of America · doi:10.1121/1.398548 · Cited by 1,984
Colbert, D. T., & Miller, W. H. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462100 · Cited by 1,790
Time-dependent quantum-mechanical methods for molecular dynamics
Kosloff, R. (1988) · The Journal of Physical Chemistry · doi:10.1021/j100319a003 · Cited by 1,785
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Metadata
- Authors
- Gray, S. K., & Balint-Kurti, G. G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-01-15
- Volume
- 108
- Issue
- 3
- Pages
- 950-962
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2075053313
- Cited by
- 425
- References
- 30
- FWCI
- 14.82
- Type
- journal article
- Language
- en
- Open access
- closed
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- Gray, S. K., & Balint-Kurti, G. G. (1998). Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H2→HD+H reactive scattering. The Journal of Chemical Physics. https://doi.org/10.1063/1.475495
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