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| Methods for Quantum Dynamics | ||
Wave-packets for reaction dynamics A method to calculate state-to-state amplitudes for AB+C ---> A+BC reactions using Wave-Packet propagations in Reactants Jacobi coordinates has been developed as an alternative to the most usual way using Products Jacobi coordinates. The advantages of using Reactants coordinates are analyzed as a function of the atomic masses involved. The method has been implemented in a fortran code: MAD-WAVE3 with the following features:
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| a) | Parallelized using MPI library, on the helicity components and on the angular grid, to use several processors for high and low angular momenta. | |
| b) | Reactant and Product Jacobi coordinates can be used depending on the system | |
| c) | Collision and photoinitiated processes can be calculated. | |
| d) | Multisurface problems, corresponding to several electronic states in a Diabatic Representation, can be used | |
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Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments |
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| J. Chem. Phys., 125, (2006), 054102 | ||
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Differential Cross section and product rotational polarization in A+BC reactions using wave packet methods: H+ + D2, and Li+HF examples |
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| J. Phys. Chem. A (2009) in press | ||
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