Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 5, 1997
Previous Article Next Article

Non-adiabatic molecular dynamics: Split-operator multiple spawning with applications to photodissociation

Abstract

A classically motivated quantal method, designed to allow for molecular dynamics occurring on more than one potential-energy surface, is extended in two directions. The extensions are shown to be accurate while retaining the classical flavour which is useful for both interpretation and computation. The first extension allows for the evaluation of the required inter-state coupling matrix elements for potential-energy surfaces even when these are given numerically rather than fitted to some analytical form. Moreover, the procedure is a local one, requiring only the values of the two potentials and their gradients. It is thus particularly suitable for applications where the electronic and nuclear problems are solved simultaneously. The second extension strengthens the connections to classical mechanics while avoiding ambiguities in the choice of the classical trajectories which will represent the dynamics. The accuracy and limitations of the proposed procedures are tested for several model problems.

Back to tab navigation

Article information


J. Chem. Soc., Faraday Trans., 1997,93, 941-947
Article type
Paper

Non-adiabatic molecular dynamics: Split-operator multiple spawning with applications to photodissociation

T. J. Martínez and R. D. Levine, J. Chem. Soc., Faraday Trans., 1997, 93, 941
DOI: 10.1039/A605958I

Search articles by author

Spotlight

Advertisements