Application of the time-independent wave packet reactant-product decoupling method to the (J = 0) Li + HF reaction
- Univ. of Houston, TX (United States)
- Ames Lab., IA (United States)
The time-independent wave packet reactant-product decoupling (TIW-RPD) method is a new method for calculating state-to-state reaction probabilities, which the authors recently developed by extending the original reactant-product decoupling method of Peng and Zhang. In the TIW-RPD method, the nuclear dynamics Schroedinger equation is partitioned into a set of completely decoupled equations, each of which describes the nuclear dynamics in either the reactant channel, one of the product channels, or the strong-interaction region. In this paper the authors apply the TIW-RPD method to the (three-dimensional) Li + HF {r_arrow} LiF + H (J = 0) reaction. They also describe an improvement to the reactant channel part of the method. The state-to-state reaction probabilities for Li + HF converge very well with respect to the size of the strong-interaction region, demonstrating that the TIW-RPD method is robust enough to be applied to a wide range of chemical reactions, including those in which the dynamics are influenced by a long-range potential energy surface.
- Sponsoring Organization:
- Petroleum Research Fund (United States); USDOE, Washington, DC (United States)
- OSTI ID:
- 320839
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 47 Vol. 102; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
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