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Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
2012 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 85, no 2, 022507Article in journal (Refereed) Published
Abstract [en]

Based on an asymmetric Lanczos-chain subspace algorithm, damped coupled cluster linear response functions have been implemented for the hierarchy of coupled cluster (CC) models including CC with single excitations (CCS), CC2, CC with single and double excitations (CCSD), and CCSD with noniterative triple corrected excitation energies CCSDR(3). This work is a first step toward the extension of these theoretical electronic structure methods of well-established high accuracy in UV-vis absorption spectroscopies to applications concerned with x-ray radiation. From the imaginary part of the linear response function, the near K-edge x-ray absorption spectra of neon, water, and carbon monoxide are determined and compared with experiment. Results at the CCSD level show relative peak intensities in good agreement with experiment with discrepancies in transition energies due to incomplete treatment of electronic relaxation and correlation that amount to 1-2 eV. With inclusion of triple excitations, errors in energetics are less than 0.9 eV and thereby capturing 90%, 95%, and 98% of the relaxation-correlation energies for C, O, and Ne, respectively. © 2012 American Physical Society.

Place, publisher, year, edition, pages
American Physical Society , 2012. Vol. 85, no 2, 022507
Keyword [en]
Coupled clusters, Double excitations, Electronic relaxation, Fine structures, Imaginary parts, Linear response functions, Non-iterative, Relative peak intensity, Response theory, Single excitation, Sub-space algorithms, Transition energy, Triple excitation, UV-Vis absorption spectroscopy, X ray radiation, X-ray absorption spectrum, Carbon monoxide, Electromagnetic wave absorption, Electronic structure, Experiments, Ultraviolet spectroscopy, Numerical methods
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198745DOI: 10.1103/PhysRevA.85.022507ISI: 000300081800005ScopusID: 2-s2.0-84856926351OAI: diva2:1059069

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