Sökning: "Jukka Tulkki"

Hittade 1 avhandling innehållade orden Jukka Tulkki.

1. 1. Quantum and quantum-classical calculations of core-ionized molecules in varied environments

   Författare :Tuomas Löytynoja; Hans Ågren; Jukka Tulkki; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Electron spectroscopy; UPS; XPS; photodissociation; binding energy; ionization potential; computational; electronic structure; self-consistent field; DFT; QM MM; gas phase; liquid; solution; physisorption; metallic surface; polymer; charge transfer; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. LÄS MER