Calculation of K-edge circular dichroism of amino acids: Comparison of random phase approximation with other methods
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 24, 245101Article in journal (Refereed) PublishedText
Soft x-ray natural circular dichroism of amino acids is studied by means of ab initio methods. Several approaches to evaluate the oscillator and rotary strengths of core-to-valence excitations are compared from the viewpoint of basis set dependence: ground-state Hartree-Fock (HF) orbital set employed in (i) random phase approximation (RPA), (ii) static exchange approach (STEX) (unrelaxed), (iii) core-ionized state HF orbital set applied in STEX (relaxed), and (iv) HF excited state orbital set for each core-to-valence excited state. Furthermore in (i) the PRA in the framework of the density functional method (DFT) is compared with the RPA where the ab initio HF orbital set is used. In (iv), the oscillator and rotary strengths evaluated by different orbital sets for the initial and final states, namely, nonorthogonal ground-state and core-excited HF orbitals, are compared with those evaluated by using the core-excited HF orbital set to describe the initial (ground) state. It was shown that, among considered methods, the RPA provides most consistent and less time-consuming results for circular dichroism core excitation spectra. Discussion of the low energy part of K edge circular dichroism spectra of five common amino acids obtained with the help of RPA is presented.
Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2007. Vol. 126, no 24, 245101
Amino Acids, Amino Acids: chemistry, Anisotropy, Biophysics, Biophysics: methods, Chemical, Chemistry, Circular Dichroism, Circular Dichroism: methods, Entropy, Models, Molecular, Molecular Conformation, Oscillometry, Oxygen, Oxygen: chemistry, Photons, Physical, Physical: methods, Statistical, Thermodynamics, X-Rays
IdentifiersURN: urn:nbn:se:kth:diva-182317DOI: 10.1063/1.2743010ISI: 000247625800065ScopusID: 2-s2.0-34547294377OAI: oai:DiVA.org:kth-182317DiVA: diva2:1037193
QC 201610172016-10-142016-02-182016-10-17Bibliographically approved