Birefringences and X-ray absorption from relativistic and nonrelativistic quantum chemical methods
2005 (English)Licentiate thesis, comprehensive summary (Other academic)
Application of quantum chemical methods for the prediction and interpretation of optical and X-ray experiments have been performed. X-ray absorption and X-ray photo-electron spectroscopy of pentacene in the gas phase has been studied using the static exchange approximation. A generalizat ion of the static exchange approximation, to the relativistic four-component realm is presented and applied to the H2S molecule. This generalization allows for a description of the effects the strong spin-orbit coupling in the core region of atoms. Two types of birefringences, Faraday effect and electric field gradient induced birefringence, a re calculated for small molecules in the gas phase, and the effects of relativity are considered for these nonlinear optical properties.
Place, publisher, year, edition, pages
Linköping: Linköpings universitet , 2005. , 40 p.
Linköping Studies in Science and Technology. Thesis, ISSN 0280-7971 ; 1211
, LIU-TEK-LIC, 66
IdentifiersURN: urn:nbn:se:liu:diva-31976Local ID: 17818ISBN: 91-8545-772-8OAI: oai:DiVA.org:liu-31976DiVA: diva2:252799
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