Observatorio de I+D+i UPM

Memorias de investigación
Communications at congresses:
Analysis of the vibrational dynamics of molecular systems with 3 degrees of freedom
Year:2012
Research Areas
  • Physics chemical and mathematical
Information
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
000-00-000-0000-0
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/wp-content/uploads/2012/08/AbstractsBook-DS100Poincare2012.pdf]
Participants
  • Autor: Juan Carlos Losada Gonzalez (UPM)
  • Autor: Pedro Manuel Benitez Gamero (UPM)
  • Autor: Rosa Maria Benito Zafrilla (UPM)
  • Autor: F. Borondo ((Universidad Autónoma de Madrid))
Research Group, Departaments and Institutes related
  • Creador: Grupo de Investigación: Grupo de Sistemas Complejos
  • Departamento: Física y Mecánica Fundamentales y Aplicada a la Ingeniería Agroforestal
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