Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H{sub 2}{r_arrow}HD+H reactive scattering

Journal Article · Thu Jan 01 04:00:00 EST 1998 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.475495· OSTI ID:565688

Gray, S K ^[1]; Balint-Kurti, G G ^[2]

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1. Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
2. 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, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 108; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTIONS
DEUTERIUM
HYDROGEN
MATRIX ELEMENTS
S MATRIX
SCHROEDINGER EQUATION
TIME DEPENDENCE
WAVE PACKETS