Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H{sub 2}{r_arrow}HD+H reactive scattering
- Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
- School of Chemistry, The University of Bristol, Bristol BS8 1TS (United Kingdom)
We show how to extract {bold 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 {bold S} matrix elements can be calculated efficiently. Our approach can be applied not only to the usual time-dependent Schr{umlt o}dinger equation, but to a modified form with the Hamiltonian operator {cflx H} replaced by f({cflx H}), where f is chosen for convenience. One particular choice for f, a cos{sup {minus}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+H{sub 2}{r_arrow}H{sub 2}+H and three-dimensional (J=0)D+H{sub 2}{r_arrow}HD+D reactive scattering probabilities on the Liu{endash}Siegbahn{endash}Truhlar{endash}Horowitz (LSTH) potential energy surface. {copyright} {ital 1998 American Institute of Physics.}
- OSTI ID:
- 565688
- Journal Information:
- Journal of Chemical Physics, Vol. 108, Issue 3; Other Information: PBD: Jan 1998
- Country of Publication:
- United States
- Language:
- English
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