Theoretical treatment of electron capture processes for closed- and open- shell systems

In the first part of this review, theoretical aspects of nuclear magnetic shielding include (a) general theory, for example, newly developed approaches in relativistic theory of nuclear shielding, the relation between the spin-rotation tensor and shielding in relativistic theory, ab initio methods for treating open shell systems and a complete theory of chemical shifts in paramagnetic systems, the link between the definitions of the elusive concepts aromaticity and anti-aromaticity and the magnetic properties: the magnetizability tensor and the nuclear magnetic shielding tensor via delocalized electron currents and electron current maps, (b) ab initio and DFT calculations, both relativistic and non-relativistic, for various nuclei in various molecular systems using various levels of theoretical treatment. Physical aspects include (a) anisotropy of the shielding tensor, usually from solid state measurements, and calculations to support these, (b) shielding surfaces and rovibrational averaging, paying special attention to the sensitive relationship between shielding and bond angles or torsion angles that makes shielding such a powerful tool for structural/conformational determination in macromolecules, (c) chemical shifts that arise from isotopic substitution of NMR nucleus or neighboring nuclei, (d) intermolecular effects on nuclear shielding, and (e) absolute shielding scales.

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Radiative Cascade Repopulation of 1s2s2p 4P States Formed by Single Electron Capture in 2–18 MeV Collisions of C4+ (1s2s 3S) with He

Atoms ◽

10.3390/atoms8030061 ◽

2020 ◽

Vol 8 (3) ◽

pp. 61

Author(s):

Theo J. M. Zouros ◽

Sofoklis Nikolaou ◽

Ioannis Madesis ◽

Angelos Laoutaris ◽

Stefanos Nanos ◽

...

Keyword(s):

Electron Capture ◽

Cross Sections ◽

Open Shell ◽

Single Electron ◽

Matrix Formulation ◽

Close Coupling ◽

Single Electron Capture ◽

Correct Determination ◽

Radiative Cascade ◽

First Time

This study focuses on the details of cascade repopulation of doubly excited triply open-shell C3+(1s2s2p)4P and 2P± states produced in 2–18 MeV collisions of C4+(1s2s3S) with He. Such cascade calculations are necessary for the correct determination of the ratio R of their cross sections, used as a measure of spin statistics [Madesis et al. PRL 124 (2020) 113401]. Here, we present the details of our cascade calculations within a new matrix formulation based on the well-known diagrammatic cascade approach [Curtis, Am. J. Phys. 36 (1968) 1123], extended to also include Auger depopulation. The initial populations of the 1s2snℓ4L and 1s2snℓ2L levels included in our analysis are obtained from the direct nℓ single electron capture (SEC) cross sections, calculated using the novel three-electron close-coupling (3eAOCC) approach. All relevant radiative branching ratios (RBR) for n≤4 were computed using the COWAN code. While doublet RBRs are found to be very small, quartet RBRs are found to be large, indicating cascade feeding to be important only for quartets, consistent with previous findings. Calculations including up to third order cascades, extended to n→∞ using an n−3 SEC model, showed a ∼60% increase of the 1s2s2p4P populations due to cascades, resulting, for the first time, in R values in good overall agreement with experiment.

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Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory

Chemical Physics ◽

10.1016/0301-0104(82)87073-0 ◽

1982 ◽

Vol 72 (1-2) ◽

pp. 131-139 ◽

Cited By ~ 108

Author(s):

Yoshihiro Osamura ◽

Yukio Yamaguchi ◽

Paul Saxe ◽

Mark A. Vincent ◽

Jeffrey F. Gaw ◽

...

Keyword(s):

Open Shell ◽

Theoretical Treatment ◽

Energy Derivatives ◽

Hartree Fock

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Contrasts of planar defects in reflection electron microscopy

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s042482010015085x ◽

1993 ◽

Vol 51 ◽

pp. 1004-1005

Author(s):

Feng Tsai ◽

J. M. Cowley

Keyword(s):

Electron Microscopy ◽

Surface Defects ◽

Practical Importance ◽

Theoretical Treatment ◽

Crystal Surfaces ◽

Planar Defects ◽

Surface Steps ◽

Surface Reconstructions ◽

Domain Boundaries ◽

Reflection Electron Microscopy

Reflection electron microscopy (REM) has been used to study surface defects such as surface steps, dislocations emerging on crystal surfaces, and surface reconstructions. However, only a few REM studies have been reported about the planar defects emerging on surfaces. The interaction of planar defects with surfaces may be of considerable practical importance but so far there seems to be only one relatively simple theoretical treatment of the REM contrast and very little experimental evidence to support its predications. Recently, intersections of both 90° and 180° ferroelectric domain boundaries with BaTiO3 crystal surfaces have been investigated by Tsai and Cowley with REM.The REM observations of several planar defects, such as stacking faults and domain boundaries have been continued by the present authors. All REM observations are performed on a JEM-2000FX transmission electron microscope. The sample preparations may be seen somewhere else. In REM, the incident electron beam strikes the surface of a crystal with a small glancing angle.

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