Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 8.127

Nonadiabatic dynamics with trajectory surface hopping method

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

Abstract The trajectory surface hopping (TSH) method is a general methodology for dynamics propagation of nonadiabatic systems. It is based on the hypothesis that the time evolution of a wave packet through a potential‐energy branching region can be approximated by an ensemble of independent semiclassical trajectories stochastically distributed among the branched surfaces. As it was proposed about 40 years ago, the TSH methodology has become one of the main tools for nonadiabatic dynamics propagation in molecular physics and chemistry. One reason for this success lies on its intuitive conceptual background allied to its high computational efficiency when compared to full quantum mechanical propagation. In this work, the TSH method is reviewed and applications from different fields are surveyed. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 620–633 DOI: 10.1002/wcms.64 This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

Adiabatic (solid) and diabatic (dashed) potential energy curves for the ground and first excited states along the reaction coordinate of a hypothetical molecule, with an avoided crossing on the middle way. (a) Wave packet propagation. (b) Trajectory surface hopping trajectories.

[ Normal View | Magnified View ]

Potential energy states of a chromophore (right) placed near a solid surface (left). After the photoexcitation of the chromophore, the excited electron can migrate to the solid surface, and then relax within the electronic band.

[ Normal View | Magnified View ]

Adiabatic (solid) and diabatic (dashed) potential energy curves for the ground and first excited states along the isomerization reaction coordinate of a hypothetical molecule A. Two trajectories (T1 and T2) hopping near the crossing are illustrated. Trajectory T1 is a photophysical process ending in A. Trajectory T2 leads to isomerization into the photochemical product B.

[ Normal View | Magnified View ]

Adiabatic (solid) and diabatic (dashed) potential energy curves for the ground and first excited states along the AB + C → A + BC collision reaction coordinate of a hypothetical molecular system. The initial kinetic energy is Ekin0 and the system has total energy Etot. Two collision trajectories T1 and T2 ending in different states of the product are shown.

[ Normal View | Magnified View ]

Related Articles

Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
Excited‐state dynamics

Browse by Topic

Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts