Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: a theoretical study based on the complex polarization propagator approach

J Chem Phys. 2007 Oct 28;127(16):165104. doi: 10.1063/1.2800024.

Abstract

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 of the spectra at an arbitrary frequency instead of focusing on the rotatory strengths for individual electronic transitions. The propagator includes a complete set of nonredundant electron-transfer operators and allows for full core-hole relaxation. The theoretical spectrum at the nitrogen K-edge of the zwitterion compares well with the experimental spectrum.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Absorptiometry, Photon
  • Alanine / chemistry*
  • Circular Dichroism
  • Ions
  • Models, Chemical*
  • Quantum Theory

Substances

  • Ions
  • Alanine