Near-edge X-ray absorption and natural circular dichroism spectra of L-alanine: a theoretical study based on the complex polarization propagator approach
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 127, no 16, 165104- p.Article in journal (Refereed) Published
The complex polarization propagator method [J. Chem. Phys. 123, 194103 (2005)] has been employed in conjunction with density functional theory and gauge-including atomic orbitals in order to determine the near-edge x-ray absorption and natural circular dichroism spectra of L-alanine in its neutral and zwitterionic forms. Results are presented for the K-edges of carbon, nitrogen, and oxygen. In contrast to traditional methods, the proposed approach enables a direct determination ofspectra at an arbitrary frequency instead of focusing on the rotatory strengths for individual electronic transitions. The propagator includes a complete set ofand allows for full core-hole relaxation. The theoretical spectrum at the nitrogen K-edge of the zwitterion compares well with the experimental spectrum. the nonredundant electron-transfer operators
Place, publisher, year, edition, pages
2007. Vol. 127, no 16, 165104- p.
X-ray absorption near edge structure, absorption spectra, dichroism, polarization spectroscopy, density functionals, atomic orbitals
IdentifiersURN: urn:nbn:se:liu:diva-12724DOI: 10.1063/1.2800024OAI: oai:DiVA.org:liu-12724DiVA: diva2:16913