HFI/NQI 2010

Session

THEORY

Sep 16, 2010, 2:20 PM

500/1-001 - Main Auditorium (CERN)

Conveners

THEORY

• Stephan COTTENIER

THEORY

• Helena Maria PETRILLI

THEORY

• There are no conveners in this block

1. DFT Study of Hyperfine Interactions in Some Types of the Complexes

Prof. Oleg Poleshchuk (Tomsk State Pedagogical University)

9/16/10, 2:20 PM

Theory: Hyperfine Interactions, Nuclear Moments

ORAL CONTRIBUTION

It is well known that chemical applications of the NQR and Mössbauer spectroscopies use the sensitivity of the experimental parameters to investigate changes in the electron density at the nucleus [1]. The nuclear quadrupole constants and isomer shift are a function of both nuclear and electronic properties of the molecular systems, which are combined in such a way that independent...

95. Calculations of Hyperfine parameters in solids based on DFT and using WIEN2k

Peter Blaha (TU Vienna)

9/17/10, 9:00 AM

Theory: Hyperfine Interactions, Nuclear Moments

INVITED SPEAKER

I will review briefly the underlying concepts of electronic structure calculations in solids and more specifically describe density functional theory and the APW+lo method as implemented in the WIEN2k code [1]. Special emphasis will be given to explain the calculations of isomer shifts, magnetic hyperfine fields and electric field gradients (EFG) and in particular I’ll discuss how we can...

30. Electron penetration into the nucleus and its effect on the quadrupole interaction

Ms Katrin Koch (Instituut voor Kern- en Stralingsfysica, KULeuven, Max Planck Institute for Chemical Physics of Solids, Dresden, Germany), Mr Stefaan Cottenier (Center for Molecular Modeling -- Universiteit Gent)

9/17/10, 9:40 AM

Theory: Hyperfine Interactions, Nuclear Moments

ORAL CONTRIBUTION

A series expansion of the interaction between a nucleus and its surrounding electron distribution provides terms that are well-known in the study of hyperfine interactions: the familiar quadrupole interaction and the less familiar hexadecapole interaction. If the penetration of electrons into the nucleus is taken into account, various corrections to these multipole interactions appear. The...

108. Quadrupole interaction in the solid halogens - a new (not final) look

Heinz Haas (Instituto Tecnologico et Nuclear ITN)

9/17/10, 10:00 AM

Theory: Hyperfine Interactions, Nuclear Moments

ORAL CONTRIBUTION

The nuclear quadrupole interaction in the molecular crystals of chlorine, bromine and iodine has been studied very early after the introduction of the NQR method. One should thus believe that precise experimental results are available. It will be argued here that for Cl2 and Br2 this is not the case at all. Obviously several attempts on interpreting the existing data have been made. Actually...

146. A-priori calculations of hyperfine interactions in highly ionized atoms: g-factor measurements of pico-second states populated in nuclear reactions.

Nicholas Stone (Oxford University/University of Tennessee)

9/17/10, 10:20 AM

Theory: Hyperfine Interactions, Nuclear Moments

ORAL CONTRIBUTION

report of new calculation of hyperfine interactions in complex ions applied to g-factor measurements

43. Electric field gradient calculations by quantum chemical methods

Prof. Vladimir Kelloe (Comenius University Bratislava)

9/17/10, 11:10 AM

Theory: Hyperfine Interactions, Nuclear Moments

INVITED SPEAKER

The electric field gradient, which from the point of view of the given nucleus is a measure of the inhomogeneity of the external electric field of all other charges, is a molecular property of the first order and can be determined from the knowledge of the electronic wave function and positions of nuclei. Since for accurate calculations we have to use highly sophisticated electron correlation...