Quantum dynamics of reaction on the state

Abstract

The reaction on the state potential energy surface is investigated using the quantum mechanical real wave packet method. The state-to-state and state-to-all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J > 0 have been calculated by means of the simple J-shifting method. The initial state selected integral cross-sections and rate coefficients have been calculated. The state-to-state, state-to-all reaction probabilities and the reaction cross-section do not manifest any significant oscillations and the initial state selected reaction rate constants are sensitive to the temperature.

Keywords:

• reaction dynamics
• reactive scattering
• wave packet study
• real wave packet method
• cross-sections

Acknowledgements

We are grateful to Prof. G.G. Balint-Kurti for his guidance and Prof. J.M. Alvariño for providing the potential energy surface.