Abstract



The dynamical processes that occur in a single molecule are critical in determining their reactivity, which is the ultimate goal of any Chemical Theory. Identify the vibrational modes that are coupled in an efficient manner through Fermi resonances, and how energy flows through it, is an important task in Molecular Dynamics. When the system has two degrees of freedom there are well known mathematical tools to be used, such as the Poincar¿e Surface of Section (SSP). However, when the system has more than two degrees of freedom the SSP is not enough to have a complete picture of the dynamics. In recent years it has successfully studied molecular systems with three degrees of freedom by the Frequency Map (FM). The FM is useful to distinguish regular and chaotic areas in phase space, and can also be seen indications of diffusion on the web formed by the resonance lines in frequency space. A complementary study based on the idea of analyzing the separation of nearby orbits, is the calculation of SALI (Small Alignment Index). This index study the behavior of nearby trajectories associated vectors that can be easily calculated from the resolution of Hamilton?s equations of the system (regardless of dimension).  
International

Si 
Congress

Dynamical Systems: 100 years after Poincaré [http://www.unioviedo.es/ds100Poincare/] 

960 
Place

Gijón (España) 
Reviewers

Si 
ISBN/ISSN

0000000000000 


Start Date

03/09/2012 
End Date

07/09/2012 
From page

126 
To page

127 

Dynamical Systems. 100 years after Poincaré. Abstracts Book. [http://www.unioviedo.es/ds100Poincare/wpcontent/uploads/2012/08/AbstractsBookDS100Poincare2012.pdf] 