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Electron collisions with H3+: ion-pair formation
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2007 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 76, no 4Article in journal (Refereed) Published
Abstract [en]

The formation of the ion pair H-2(+)+ H- in electron recombination with H-3(+) is studied. The diabatic potentials and electronic couplings are extracted from ab initio electron scattering calculations as well as quantum chemistry calculations. In order to describe this reaction we include six coupled electronic states and propagate wave packets in two dimensions using the multiconfiguration time-dependent Hartree method. Also, the cross section for ion-pair formation in electron recombination with D-3(+) is calculated. The cross section for this isotopomer is found to be about a factor of 3 smaller than the cross section for H-3(+).

Place, publisher, year, edition, pages
2007. Vol. 76, no 4
Keyword [en]
dissociative recombination, states, h-3+, isotopomers, flux
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-7102DOI: 10.1103/PhysRevA.76.042703ISI: 000250619700097Scopus ID: 2-s2.0-34948818801OAI: oai:DiVA.org:kth-7102DiVA: diva2:12013
Note
Uppdaterad från manuskript till artikel: 20101103. QC 20101103Available from: 2007-05-14 Created: 2007-05-14 Last updated: 2010-11-03Bibliographically approved
In thesis
1. Electron Recombination with Small Molecular Ions
Open this publication in new window or tab >>Electron Recombination with Small Molecular Ions
2007 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

In this thesis I have theoretically studied electron recombination processes with small molecular ions.

In these kind of processes resonant states are involved. To calculate the potential energy for these states as a function of internuclear distance, structure calculations and scattering calculations have to be performed.

So far I have been studying the ion-pair formation with in electron recombination with H3+. The cross section for this process has been calculated using different kind of models, both a time dependent quantum mechanical and a semiclassical.

I have also studied the direct process of dissociative recombination of HF+. To calculate the total cross section for this process, we have performed wave packet propagation on thirty resonant states and summed up the individual cross sections for these states.

The cross sections for both these processes have a similar appearance to those measured experimentally in the ion storage ring CRYRING in Stockholm.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. iv, 33 p.
Series
Trita-BIO-Report, ISSN 1654-2312
Keyword
dissociative recombination, ion-pair formation, resonant states, wave packet, molecular dynamics, electron scattering
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-4375 (URN)978-91-7178-681-4 (ISBN)
Presentation
2007-05-31, FD41, Huvudbyggnaden, Roslagstullsbacken 21, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20101103Available from: 2007-05-14 Created: 2007-05-14 Last updated: 2010-11-03Bibliographically approved

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