Center for Molecular Modeling - K. Koch

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

wim — Tue, 13 Sep 2011 12:49:39 +0000

K. Koch, K. Koepernik, D. Van Neck, H. Rosner, S. Cottenier

Physical Review A

81, 032507

2010

Abstract

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 best known correction is a scalar term related to the isotope shift and the isomer shift. This paper discusses a related tensor correction, which modifies the quadrupole interaction if electrons penetrate the nucleus: the quadrupole shift. We describe the mathematical formalism and provide first-principles calculations of the quadrupole shift for a large set of solids. Fully relativistic calculations that explicitly take a finite nucleus into account turn out to be mandatory. Our analysis shows that the quadrupole shift becomes appreciably large for heavy elements. Implications for experimental high-precision studies of quadrupole interactions and quadrupole moment ratios are discussed. A literature review of other small quadrupole-like effects is presented as well (pseudoquadrupole effect, isotopologue anomaly, etc.).

Open Access version available at UGent repository

DOI

http://dx.doi.org/10.1103/PhysRevA.81.032507

Private attachment

10 phys. rev. A 81(3)032507 koch.pdf

A new challenge to molecular spectroscopy: The quadrupole shift as a second order correction to the isomer shift

wim — Mon, 17 Oct 2011 13:43:21 +0000

K. Koch, H. Rosner, D. Van Neck, K. Koepernik, S. Cottenier

Poster

Conference / event / venue

High Resolution Molecular Spectroscopy 2009

Castellamare di Stabia, Italy

Tuesday, 31 August, 2010 to Saturday, 4 September, 2010

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

wim — Mon, 17 Oct 2011 13:32:37 +0000

K. Koch, H. Rosner, K. Koepernik, D. Van Neck, S. Cottenier

P. 226

Poster

Conference / event / venue

Psi-k Conference

Berlin, Germany

Sunday, 12 September, 2010 to Thursday, 16 September, 2010

Abstract

Psi-k-2010-abstract-quadrupole-shift.pdf

Conference reference

Psi-k Conference 2010

Lessons from quantum chemistry: accurate quadrupole interactions and electron single-point properties

wim — Mon, 17 Oct 2011 10:11:43 +0000

S. Cottenier, K. Koch

Talk

Conference / event / venue

Workshop: 'Understanding inorganic materials with the help of NMR spectroscopy and electronic calculations'

Dresden, Germany

Tuesday, 24 March, 2009 to Wednesday, 25 March, 2009

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

wim — Mon, 17 Oct 2011 08:41:54 +0000

K. Koch, K. Koepernik, D. Van Neck, S. Cottenier

Talk

Conference / event / venue

3rd Joint International Conference on Hyperfine Interactions and International Symposium on Nuclear Quadrupole Interactions

CERN, Geneva, Switzerland

Monday, 13 September, 2010 to Friday, 17 September, 2010

Abstract

abstract HFI 2010 Geneva - quadrupole shift.pdf

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

wim — Fri, 26 Aug 2011 13:24:45 +0000

K. Koch, S. Cottenier

Invited talk

Conference / event / venue

Seminar at the Zernike Institute for Advanced Materials

Rijksuniversiteit Groningen, Groningen, The Netherlands

Friday, 14 January, 2011

Conference reference

Rijksuniversiteit Groningen 2011