Sökning: "non-adiabatic dynamics"

Visar resultat 1 - 5 av 22 avhandlingar innehållade orden non-adiabatic dynamics.

1. 1. Theoretical studies of chemical dynamics on excited states, driven by non-adiabatic effects : Charge recombination reactions

   Författare :Sifiso Musa Nkambule; Åsa Larson; Adam Kirrander; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Mutual neutralization; Dissociative recombination; electronic structure; non-adiabatic; teoretisk fysik; Theoretical Physics;

   Sammanfattning : This thesis is based on theoretical studies of molecular collisions occurring at relatively low to intermediate collision energies. The collisions are called dissociative recombination (DR) and mutual neutralization (MN). LÄS MER

3. 2. A theoretical perspective on photoinduced reactions - based on quantum chemical models and non-adiabatic molecular dynamics

   Författare :Sambit Das; Michael Odelius; Mårten Ahlquist; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Non-adiabatic dynamics; Molecular dynamics; Surface hopping; TDDFT; X-ray absorption spectroscopy; kemisk fysik; Chemical Physics;

   Sammanfattning : The broad range of applications for photochemical reactions is the result of light-matter interaction at the electronic level. The diverse application of photochemistry in various fields, including photovoltaic materials, molecular switches, and biological systems are due to electronic and structural transformations induced by photoexcitation as well as molecular alteration due to electron and charge transfer. LÄS MER

4. 3. Molecular beam study of non-adiabatic electron transfer in the Cl2+Ksurf surface reaction

   Författare :Lars Hellberg; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; harpooning; electron transfer; Cl2; surface; exo-electrons; sticking; halogen; non-adiabatic; chemiluminescence;

   Sammanfattning : Halogen molecules impinging on alkali metal surfaces constitute model systems for studies of charge transfer, dissociation dynamics and non-adiabatic energy dissipation in molecule-surface reactions. This thesis reports emission of exo-electrons and photons from the surface as a result of strong non-adabaticity in the Cl2 gas on K$^{solid}$ reaction. LÄS MER

5. 4. Photo-induced molecular processes and charge recombination reactions driven by non-adiabatic couplings

   Författare :Michael Stenrup; Åsa Larson; Horst Köppel; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Non-adiabatic processes; Photophysics; Photochemistry; Radiationless deactivation; Conical intersections; Five-membered aromatic heterocyclic compounds; Mutual neutralization; Dissociative recombination; kemisk fysik; Chemical Physics;

   Sammanfattning : This thesis is based on a number of theoretical studies of molecular processes in which non-adiabatic effects play a crucial role. The main part is devoted to the photophysics and photochemistry of five-membered aromatic heterocyclic compounds, with particular focus on furan and thiophene. LÄS MER

7. 5. Dynamics of Magnetic Molecules under Electrical Control

   Författare :Henning Hammar; Jonas Fransson; Annica M. Black-Schaffer; Alexander Shnirman; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular magnets; Spin dynamics; Non-adiabatic effects; Exchange interaction; Thermoelectricity; Fysik; Physics;

   Sammanfattning : This thesis theoretically studies the dynamics of molecular magnets under electrical control. Molecular magnets are nanoscale magnets that can, e.g., consist of single-molecules or single-atoms. LÄS MER