scholarly journals A theory ofnonverticaltriplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π* triplet donors to 1,3,5,7-cyclooctatetraene

2004 ◽  
Vol 120 (3) ◽  
pp. 1208-1216 ◽  
Author(s):  
Luis Manuel Frutos ◽  
Obis Castaño ◽  
José Luis Andrés ◽  
Manuela Merchán ◽  
A. Ulises Acuña
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transfer Reaction ◽  
Energy Surfaces

More complex systems

2003 ◽  
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Complex Systems ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Polyatomic Molecules ◽  
Polyatomic Systems ◽  
Energy Surfaces ◽  
Semi Empirical

By more complex systems we mean systems containing on the order of hundreds or thousands of atoms, or molecules with less atoms but with “complicated” motions, the latter being the case when considering collisions between polyatomic molecules. In the present chapter we deal with quantum-classical methods for treating energy transfer in collisions involving polyatomic molecules, molecule surface scattering, reactions in polyatomic systems and solution. We will assume that it is possible to construct realistical potential energy surfaces for the systems. Obviously, these surfaces will be of empirical or semi-empirical nature. In some of the methods, as for instance the reaction path method, one tries to minimize the information needed on potential energy surfaces. Chemical reactions and energy transfer processes in the gas phase are often studied using just a single adiabatic Born-Oppenheimer potential energy surface. However non-adiabatic effects, that is, coupling between different electronic states, is an important aspect in chemistry. If the coupling between the various electronic states can be neglected, the “electronic” effect reduces to that of a statistical degeneracy factor ge [180].

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