Cross sections for positron collisions with small moleculesfisica.ufpr.br/bettega/POSMOL05.pdf ·...
Transcript of Cross sections for positron collisions with small moleculesfisica.ufpr.br/bettega/POSMOL05.pdf ·...
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Cross sections for positron
collisions with small molecules
Márcio H. F. Bettega
Departamento de Física
Universidade Federal do Paraná
http://fisica.ufpr.br/bettega
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Curitiba (kur yt yba = many pines)
Population:1.864.416 people
(IBGE/2014)
http://www.curitiba.pr.gov.br/
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Collaborators:
Sergio d’A. Sanchez
Fernanda B. Nunes
Alessandra S. Barbosa
Marcio T. do N. Varella
Marco A. P. Lima
Michael J. Brunger
Kate L. Nixon
Gustavo Garcia
Antonio Zecca
Emanuelle Trainotti
Francisco Blanco
Anindya Sarkar
Luca Chiari
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Outline:
Motivation.
Schwinger multichannel (SMC) method.
Applications:
HCOOH, CH2O, CH4, C2H4, C2H6, isomers of C3H6,
N2O, C3H4.
Conclusions.
Acknowledgements.
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Motivation
What are we missing?
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The Schwinger multichannel (SMC) method:
J. S. E. Germano and M. A. P. Lima, Phys. Rev. A 47, 3976 (1993)
Extension of the Schwinger variational principle for the scattering
amplitude for applications to low-energy positron-molecule
collisions;
Capable of addressing important aspects of these collisions as:
•effects arising from the polarization of the target by the incident
positron (ab initio);
• electronic excitation (multichannel coupling).
Does not take the positronium formation channel into account.
Uses L2 functions (Cartesian Gaussian functions) in the
expansion of the scattering wave function (the Green’s function
accounts for the scattering boundary condition).
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Applications: HCOOH
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Applications: CH2O
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Applications: hydrocarbons (nonpolar)
Potential scattering/partial wave method:
phase-shift
Virtual state
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Applications: CH4
Angular discrimination (energy
dependent): distinguish between scattered
from unscattered positrons
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Applications: C2H4
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Applications: C2H4
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Applications: C2H6
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Applications: isomers of C3H6
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Applications: N2O
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Applications: N2O
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Applications: N2O
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Applications: C3H4
12 extra centers 16 extra centers 24 extra centers
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Applications: C3H4
Alessandra Barbosa’s poster!
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Conclusions:
RT minimum and virtual state are common features among the
(nonpolar) hydrocarbons.
Discrepancies between the elastic integral cross sections and the
experimental total cross sections at low energies (below the
positronium formation threshold).
Discrepancies between experimental data from different groups
(angular discrimination). The same for theory.
What are we missing?
• single-particle basis set (extra centers)
• poor description of the polarization effects
• f, g etc type functions
• double virtual excitations (polarization)
More experiments and calculations!
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Acknowledgements:
Dr. Carlos de Carvalho for computational support at DFis-UFPR and
at LCPAD-UFPR.
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The SMC method:
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The SMC method:
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The SMC method: