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)
970
Place
Dresde (Alemania)
Reviewers
Si
ISBN/ISSN
0000-0000
Start Date
14/08/2016
End Date
19/08/2016
From page
0
To page
0
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Participants
  • Autor: Fabio Revuelta Peña (UPM)
  • Autor: Eduardo Vergini (CNEA (Argentina))
  • Autor: Rosa Maria Benito Zafrilla (UPM)
  • Autor: Florentino Borondo Rodríguez (Universidad Autónoma de Madrid)
Research Group, Departaments and Institutes related
  • Creador: Departamento: Ingeniería Agroforestal
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