Search for dissertations about: "potential-energy curves"

Showing result 1 - 5 of 8 swedish dissertations containing the words potential-energy curves.

  2. 1. Theoretical studies of small molecules with applications to ion fragment and photoelectron experiments

    Author : David Edvardsson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Doppler-free kinetic energy release; UV photoelectron spectroscopy; ab initio; potential energy curves; predissociation; spin-orbit coupling; Fysik; Physics; Fysik; fysik; Physics;

    Abstract : .... READ MORE

  4. 2. Quantum Nuclear Dynamics in Resonant X-ray Scattering of Gas-Phase and Liquid Systems

    Author : Vinicius Vaz da Cruz; Victor Kimberg; Faris Gel'mukhanov; Hans Ågren; Philippe Wernet; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; resonant inelastic X-ray scattering; X-ray absorption; water; methanol; CO; rotational doppler effect; recoil; wave packet; non-Franck-Condon effect; ultra-fast molecular dissociation; potential energy surface; hydrogen bond; liquid; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : This thesis focuses on the role of the nuclear degrees of freedom in X-ray induced molecular processes. An important part of it is devoted to establishing theoretical principles to model and interpret high-resolution resonant X-ray scattering experiments in gases and liquids. READ MORE

  5. 3. Photochemistry of Phenyl Halides

    Author : Daniel Karlsson; Jan Davidsson; Michael Ashfold; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Photochemistry; Predissociation; Phenyl halides; Excited states; Substituent effects; Pump-probe spectroscopy; Molecular beam; Dynamics; Kemi; Chemistry; Kemi;

    Abstract : We have studied fundamental aspects of photo-induced dissociation kinetics and dynamics in several phenyl halides. By combining femtosecond pump-probe measurements with ab initio calculations we are able to account for several observations. READ MORE

  6. 4. Studies of Self-interaction Corrections in Density Functional Theory

    Author : Guangde Tu; Olav Vahtras; Trygve Helgaker; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Abstract : The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the residual self-interaction in the Coulomb part and that in the exchange part do not cancel each other exactly. This error is responsible for the unphysical orbital energies of DFT and the failure to reproduce the potential energy curves of several physical processes. READ MORE

  7. 5. 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