Quantum mechanical studies of ionization and electron transfer in diatomic systems: O2 and H+ + H-
2008 (English)Licentiate thesis, comprehensive summary (Other scientific)
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.
Trita-BIO-Report, ISSN 1654-2312 ; 2008:21
Biochemistry and Molecular Biology
IdentifiersURN: urn:nbn:se:kth:diva-9419ISBN: 978-91-7415-147-3OAI: oai:DiVA.org:kth-9419DiVA: diva2:113895
2008-10-31, FB42, AlbaNova, Stockholm, 13:00 (English)
Ågren, Hans, Professor
QC 201011232008-11-042008-10-312010-11-23Bibliographically approved
List of papers