The photodissociation of ozone: A quasi-classical approach to a quantum dynamics problem

Research output: Contribution to journalArticle

Authors

Colleges, School and Institutes

Abstract

It is extremely difficult to execute full quantum dynamics calculations on complex systems (more then three degrees of freedom) due to the exponential increase in computer resources required by these methods. Classical mechanics simulations do not suffer from this problem, but are unable to treat quantum mechanical phenomena such as non-adiabatic effects, which often play a vital role in photochemical processes. A method has been implemented for carrying out dynamical calculations using quasi-classical theory. The time dependent Schrodinger equation is solved using a swarm of trajectories treated under Newtonian laws and Tully's fewest switches trajectory surface hopping is applied to implement the surface switches. The method was applied to ozone, looking at the photodissociation that takes place after excitation into the Chappuis hand of the absorption spectrum. While the goal is to treat larger systems, comparison can be made for ozone with numerically exact wavepacket calculations. The method proved successful at Calculating quantities Such as the rate of population transfer, but there were discrepancies in the details, especially when surface switching occurred from the lower state. (C) 2007 Elsevier Inc. All rights reserved.

Details

Original languageEnglish
Pages (from-to)613
Number of pages1
JournalJournal of Molecular Graphics and Modelling
Volume26
Issue number3
Publication statusPublished - 1 Oct 2007