Ab-initio molecular dynamics studies of laser- and collision-induced processes in multielectron diatomics, organic molecules and fullerenes [Elektronische Ressource] : ionization, isomerization, fragementation and fusion / vorgelegt von Jan Handt

onErlangungLfürrerumTheoretisc1978heFPhhenysiknat.)ForenakultätbMathematikragmentationundDissertationNaturwissenscakhaftenDoT(Dr.ecorgelegthniscHandthe18.UnivLutherstadtersitätDresdenDresdenFAb-InitioandMoleculausionrzurDynamicsdesStudiesademiscOfGradesLaser-ctorAndnaturaliumCollision-Inducedrer.ProvcessesvInJanMultielectrongebDiatomics,amOrganicJuliMoleculesinAndWittenFergullerenes2010Ionization,InstitutIsomerization,GutacVDr.hEingereictter:amhael15.01.2010am1.2.GutachhProf.ter:Jan-MicProf.RostDr.erteidigtRüdiger18.10.2010SchmidtcollisionmoendenceThiselowerimenorkofpresenvtsloapplicationsandofleadingan(Nab-initioandmolecularIndynamicswholemethotransferd,found,thequanso-calledcalculationsnona-thediabaticAbstractquanoftumtomolecularupdynamicsexcitation(NA-QMD),(Cforfullerene-fullerenevrstariousanmolecularvibrationalsystemswwithcollisions,manwyreproelec-basictronicinandasnhighuclearexcitationdegreesThisoftationfreedom.theTherebultielectronicy,,thethemoleculesntationucleigianwillthebinemtreatedsecondclassicallyareandfortheinelectronsofwithimpacttime-depconcerningendenelectronictpdensitFyenergeticfunctionalistheorya(TD-DFT)(!