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Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center Approximation.
J Chem Theory Comput
July 2022
DTU Chemistry - Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, DK-2800 Kongens Lyngby, Denmark.
A methodology to calculate the decay rates of normal and resonant Auger processes in atoms and molecules based on the One-Center Approximation (OCA), using atomic radial Auger integrals, is implemented within the restricted-active-space self-consistent-field (RASSCF) and the multistate restricted-active-space perturbation theory of second order (MS-RASPT2) frameworks, as part of the OpenMolcas project. To ensure an unbiased description of the correlation and relaxation effects on the initial core excited/ionized states and the final cationic states, their wave functions are optimized independently, whereas the Auger matrix elements are computed with a biorthonormalized set of molecular orbitals within the state-interaction (SI) approach. As a decay of an isolated resonance, the computation of Auger intensities involves matrix elements with one electron in the continuum.
View Article and Find Full Text PDFComplex energies and transition dipoles for shape-type resonances of uracil anion from stabilization curves via Padé.
J Chem Phys
May 2022
Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 3200003, Israel.
Absorption of slow moving electrons by neutral ground state nucleobases has been known to produce resonance metastable states. There are indications that such metastable states may play a key role in DNA/RNA damage. Therefore, herein, we present an ab initio non-Hermitian investigation of the resonance positions and decay rates for the low lying shape-type states of the uracil anion.
View Article and Find Full Text PDFLong-range model of vibrational autoionization in core-nonpenetrating Rydberg states of NO.
J Chem Phys
December 2021
Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
In high orbital angular momentum (ℓ ≥ 3) Rydberg states, the centrifugal barrier hinders the close approach of the Rydberg electron to the ion-core. As a result, these core-nonpenetrating Rydberg states can be well described by a simplified model in which the Rydberg electron is only weakly perturbed by the long-range electric properties (i.e.
View Article and Find Full Text PDFFeshbach-Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. I. Theory and implementation.
J Chem Phys
February 2021
Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
X-ray absorption creates electron vacancies in the core shell. These highly excited states often relax by Auger decay-an autoionization process in which one valence electron fills the core hole and another valence electron is ejected into the ionization continuum. Despite the important role of Auger processes in many experimental settings, their first-principles modeling is challenging, even for small systems.
View Article and Find Full Text PDFHeteronuclear Long-Range Rydberg Molecules.
Phys Rev Lett
January 2021
Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland.
We present the formation of homonuclear Cs_{2}, K_{2}, and heteronuclear CsK long-range Rydberg molecules in a dual-species magneto-optical trap for ^{39}K and ^{133}Cs by one-photon UV photoassociation. The different ground-state-density dependence of homo- and heteronuclear photoassociation rates and the detection of stable molecular ions resulting from autoionization provide an unambiguous assignment. We perform bound-bound millimeter-wave spectroscopy of long-range Rydberg molecules to access molecular states not accessible by one-photon photoassociation.
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