Observatorio de I+D+i UPM

Memorias de investigación
Communications at congresses:
Scar functions, barriers for chemical reactivity, and vibrational basis sets
Year:2016
Research Areas
  • Physics chemical and mathematical
Information
Abstract
The performance of a recently proposed method to efficiently calculate scar functions is analyzed in problems of chemical interest. An application to the computation of wave functions associated with barriers relevant for the LiNC-LiCN isomerization reaction is presented as an illustration. These scar functions also constitute excellent elements for basis sets suitable for quantum calculation of vibrational energy levels. To illustrate this efficiency a calculation of the LiNC-LiCN eigenfunctions is also presented.
International
Si
Congress
Bridging-Time Scale Techniques and their Applications in Atomistic Computational Science (BRITS16) [https://www.mpipks-dresden.mpg.de/brits16]
970
Place
Dresden (Germany)
Reviewers
Si
ISBN/ISSN
CDP08UPM
Start Date
14/08/2016
End Date
19/08/2016
From page
0
To page
0
Bridging-Time Scale Techniques and their Applications in Atomistic Computational Science. Poster Contributions [https://www.mpipks-dresden.mpg.de/brits16/poster-contributions]
Participants
  • Autor: Fabio Revuelta Peña (UPM)
  • Autor: Eduardo Germán Vergini (Comisión Nacional de Energía Atómica, Argentina)
  • Autor: Rosa Maria Benito Zafrilla (UPM)
  • Autor: Florentino Borondo Rodríguez (Universidad Autónoma de Madrid)
Research Group, Departaments and Institutes related
  • Creador: Grupo de Investigación: Grupo de Sistemas Complejos
  • Departamento: Ingeniería Agroforestal
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