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Multidimensional reactive scattering with quantum trajectories: dynamics with Morse vibrational modes.

Dmytro Babyuk¹, Robert E Wyatt

¹Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas, Austin, Texas 78712, USA.

The Journal of Chemical Physics

|September 1, 2006

Summary

This study uses the quantum trajectory method to analyze reactive scattering in molecular systems with multiple vibrational modes. Results align well with traditional methods for simpler systems, validating the approach.

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Area of Science:

Physical Chemistry
Quantum Dynamics
Chemical Reaction Theory

Background:

Understanding molecular reaction dynamics is crucial for chemical processes.
Quantum trajectory methods offer a dynamic perspective on scattering events.
Modeling complex systems with multiple vibrational modes presents computational challenges.

Purpose of the Study:

To investigate reactive scattering using the quantum trajectory method.
To apply the method to a model system with up to 25 Morse vibrational modes.
To validate the quantum trajectory method against established numerical techniques.

Main Methods:

Formulation of equations of motion in curvilinear reaction path coordinates.
Restriction to a planar reaction path for computational tractability.
Evaluation of spatial derivatives using the least squares method with contracted basis sets.

Main Results:

Presentation and analysis of trajectory evolution.
Calculation and analysis of time-dependent reaction probabilities.
Demonstration of good agreement with the time-dependent Schrodinger equation for a single Morse mode.

Conclusions:

The quantum trajectory method is a viable approach for studying reactive scattering.
The method shows promise for modeling complex molecular systems with multiple vibrational modes.
Validation against the Schrodinger equation confirms the accuracy of the quantum trajectory method for simpler cases.