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Mutual neutralization in low-energy H++H- collisions: A quantum ab initio study
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
Department of Physics, Stockholm University.
Department of Physics, Stockholm University.
2009 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 79, no 1, 012713-1-012713-12 p.Article in journal (Refereed) Published
Abstract [en]

The mutual neutralization of H+ and H- at low collision energies is studied by means of a molecular close-coupling approach. All degrees of freedom are treated at the full quantum level also taking into account the identity of the nuclei. The relevant (1)Sigma(+)(g) and (1)Sigma(+)(u) electronic states as well as the associated nonadiabatic radial couplings are calculated for internuclear distances between 0.5 and 50a(0). Following a transformation into a strictly diabatic basis, these quantities enter into a set of coupled equations for the motion of the nuclei. Numerical solution of these equations allows the cross sections for neutralization into the H(1)+H(n), n=1,2,3 final states to be calculated. In the present paper, results are reported for the collision energy region 0.001-100 eV, with special emphasis on the important energy region below 10 eV. The low temperature rate coefficient is obtained from a parametrization of the calculated cross section and is estimated to be valid over the range 10-10 000 K.

Place, publisher, year, edition, pages
2009. Vol. 79, no 1, 012713-1-012713-12 p.
Keyword [en]
ab initio calculations, atom-atom collisions, hydrogen ions, positive ions
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:kth:diva-9418DOI: 10.1103/PhysRevA.79.012713ISI: 000262979000094Scopus ID: 2-s2.0-59549107692OAI: oai:DiVA.org:kth-9418DiVA: diva2:113894
Note
QC 20101123. Uppdaterad från submitted till published (20101123).Available from: 2008-10-31 Created: 2008-10-31 Last updated: 2010-11-23Bibliographically approved
In thesis
1. Quantum mechanical studies of ionization and electron transfer in diatomic systems: O2 and H+ + H-
Open this publication in new window or tab >>Quantum mechanical studies of ionization and electron transfer in diatomic systems: O2 and H+ + H-
2008 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

 

The present thesis is based upon two papers concerning the core-valence double onization of molecular oxygen and mutual neutralization of H+ and H- ions at low collision energies.

The former of these processes has been studied for the first time using a magnetic bottle time-of-ight electron coincidence spectrometer in combination with ab initio electronic structure calculations. The core-valence photoelectron spectra have been interpreted by comparing with the calculated double ionization energies, as well as the conventional valence band spectrum. Based on this comparison, some general features of the process are discussed and assignments for several of the dicationic states proposed.

The latter process has been studied by means of a molecular close coupling approach in which both the nuclei and the electrons have been treated at a quantum mechanical level of theory. Accurate ab initio potential energy curves and non-adiabatic couplings have been used to calculate the neutralization cross section in the collision energy region 0.001 to 100 eV. Special emphasis has been put on the energy region below a few eV from which the low temperature rate coe_cient is evaluated. In this region, the calculated neutralization cross section is in good agreement with several other theoretical studies, but is a factor of two to three lower than the only published experimental data.

 

Place, publisher, year, edition, pages
Stockholm: KTH, 2008. viii, 37 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2008:21
National Category
Biochemistry and Molecular Biology
Identifiers
urn:nbn:se:kth:diva-9419 (URN)978-91-7415-147-3 (ISBN)
Presentation
2008-10-31, FB42, AlbaNova, Stockholm, 13:00 (English)
Supervisors
Note
QC 20101123Available from: 2008-11-04 Created: 2008-10-31 Last updated: 2010-11-23Bibliographically approved

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