Search for dissertations about: "Non-adiabatic processes"

Showing result 1 - 5 of 16 swedish dissertations containing the words Non-adiabatic processes.

2. 1. Photo-induced molecular processes and charge recombination reactions driven by non-adiabatic couplings

   Author : Michael Stenrup; Åsa Larson; Horst Köppel; Stockholms universitet; []
   Keywords : 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;

   Abstract : 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. READ MORE

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

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

   Abstract : 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). READ MORE

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

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

   Abstract : 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. READ MORE

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

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

   Abstract : 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. READ MORE

7. 5. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy

   Author : Jesper Norell; Michael Odelius; Sang-Kil Son; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; time-resolved x-ray spectroscopy; quantum chemistry; electronic structure; multi-configurational self-consistent field; density functional theory; molecular dynamics; Born-Oppenheimer dynamics; non-adiabatic dynamics; proton-transfer; charge-transfer; solvatization; Dyson orbital; teoretisk fysik; Theoretical Physics;

   Abstract : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. READ MORE