Reaction dynamics on highly excited states

• Main Author: Brinne Roos, Johanna
• Format: Doctoral Thesis
• Language: English
• Published: Stockholms universitet, Fysikum 2009
• Subjects: ab initio calculations; dissociative recombination; resonant ion-pair formation; mutual neutralization; molecular electronic states; molecule-electron collisions; quantum chemistry; molecular dynamics; Chemical physics; Kemisk fysik; Molecular physics; Molekylfysik
• Online Access: http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-27122; http://nbn-resolving.de/urn:isbn:978-91-7155-869-5

In this thesis I have performed theoretical studies on the reaction dynamics in few-atom molecules. In particular, I have looked at reaction processes in which highly excited resonant states are involved. When highly excited states are formed, the dynamics becomes complicated and approximations normally used in chemical reaction studies are no longer applicable.To calculate the potential energy curve for some of these states as a function of internuclear distance, a combination of structure calculations and scattering calculations have to be performed, and the reaction dynamics on the potentials has been studied using both time-independent and time-dependent methods.The processes that have been studied and which are discussed in this thesis are ion-pair formation in electron recombination with H3+, dissociative recombination and ion-pair formation of HF+, mutual neutralization in H++F- collisions and dissociative recombination of BeH+. Isotope effects in these reactions have also been investigated. Our calculated cross sections are compared with experimentally measured cross sections for these reactions.