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Quantum mechanical studies of ionization and electron transfer in diatomic systems: O2 and H+ + H-
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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: urn:nbn:se:kth:diva-9419ISBN: 978-91-7415-147-3 (print)OAI: oai:DiVA.org:kth-9419DiVA: diva2:113895
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
List of papers
1. Single-photon core-valence double ionization of molecular oxygen
Open this publication in new window or tab >>Single-photon core-valence double ionization of molecular oxygen
Show others...
2008 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 78, no 2, 023409- p.Article in journal (Refereed) Published
Abstract [en]

Single-photon core-valence double ionization of molecular oxygen has been studied using a magnetic bottle time-of-flight electron coincidence spectrometer. The K-1 V-1 double ionization electron spectrum of O2 is reported and is assigned with the aid of ab initio calculations. A direct comparison of the core-valence double ionization electron spectra with the conventional valence band photoelectron spectrum is made. The lowest core-valence double ionization energy is found to be 571.6 eV and is associated with a Π3 dicationic state.

Keyword
Electrons, Ionization, Nonmetals, Oxygen, Photoelectron spectroscopy, Photoionization, Photons
National Category
Biochemistry and Molecular Biology
Identifiers
urn:nbn:se:kth:diva-9417 (URN)10.1103/PhysRevA.78.023409 (DOI)000259263500009 ()2-s2.0-50049133229 (Scopus ID)
Note
QC 20100929Available from: 2008-10-31 Created: 2008-10-31 Last updated: 2017-12-14Bibliographically approved
2. Mutual neutralization in low-energy H++H- collisions: A quantum ab initio study
Open this publication in new window or tab >>Mutual neutralization in low-energy H++H- collisions: A quantum ab initio study
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.

Keyword
ab initio calculations, atom-atom collisions, hydrogen ions, positive ions
National Category
Natural Sciences
Identifiers
urn:nbn:se:kth:diva-9418 (URN)10.1103/PhysRevA.79.012713 (DOI)000262979000094 ()2-s2.0-59549107692 (Scopus ID)
Note
QC 20101123. Uppdaterad från submitted till published (20101123).Available from: 2008-10-31 Created: 2008-10-31 Last updated: 2017-12-14Bibliographically approved

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Citation style
  • apa
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