“…We have described in the previous sections a procedure to obtain the influence on the quadrupole interaction of electron penetration in a finite nucleus by two subsequent applications of first order perturbation theory combined with finite nucleus calculations (Eq. (33) and Figs. 2 and 3).…”
Section: Comparison With the Pcnqm Methodsmentioning
confidence: 96%
“…If ν Q is measured and V zz is calculated from first principles and if ν QS is neglected, then the quadrupole moment Q can be determined from Eq. (43). This has become the preferred procedure to determine nuclear quadrupole moments (e.g., [37,63,79,[86][87][88][89]).…”
Section: B Determination Of Q Andq: Methodsmentioning
confidence: 99%
“…With PCNQM, the quadrupole shift can be obtained only numerically: there is no analytical expression as Eq. (33).…”
Section: Comparison With the Pcnqm Methodsmentioning
confidence: 99%
“…A typical NQCC ν Q is on the order of magnitude of 100 MHz. The lowest achievable experimental error bars on ν Q for each method are: 5 kHz for NMR or NQR on single crystals with an axially symmetric EFG [41,42], 100 kHz for NMR or NQR on powder samples with a nonaxially symmetric EFG [41,42], 5 MHz for LS on atomic beams [43], 10 kHz [44] for FTMW [45][46][47][48][49], 5-20 Hz (!) for MBER [50,51], and 500 kHz for PAC [52][53][54] and Mössbauer spectroscopy [55][56][57][58][59].…”
Section: A Accuracy Of Quadrupole Interaction Experiments and Calculmentioning
confidence: 99%
“…Indeed, in the absence of a quadrupole shift, both ratios are identical if the two isotopes or isomers are in the same environment and are therefore exposed to the same V zz [Eq. (43)]. The presence of the quadrupole shift, however, spoils the equality of both ratios.…”
Section: Quadrupole Moment Ratios: the Quadrupole Anomalymentioning
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 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.).
“…We have described in the previous sections a procedure to obtain the influence on the quadrupole interaction of electron penetration in a finite nucleus by two subsequent applications of first order perturbation theory combined with finite nucleus calculations (Eq. (33) and Figs. 2 and 3).…”
Section: Comparison With the Pcnqm Methodsmentioning
confidence: 96%
“…If ν Q is measured and V zz is calculated from first principles and if ν QS is neglected, then the quadrupole moment Q can be determined from Eq. (43). This has become the preferred procedure to determine nuclear quadrupole moments (e.g., [37,63,79,[86][87][88][89]).…”
Section: B Determination Of Q Andq: Methodsmentioning
confidence: 99%
“…With PCNQM, the quadrupole shift can be obtained only numerically: there is no analytical expression as Eq. (33).…”
Section: Comparison With the Pcnqm Methodsmentioning
confidence: 99%
“…A typical NQCC ν Q is on the order of magnitude of 100 MHz. The lowest achievable experimental error bars on ν Q for each method are: 5 kHz for NMR or NQR on single crystals with an axially symmetric EFG [41,42], 100 kHz for NMR or NQR on powder samples with a nonaxially symmetric EFG [41,42], 5 MHz for LS on atomic beams [43], 10 kHz [44] for FTMW [45][46][47][48][49], 5-20 Hz (!) for MBER [50,51], and 500 kHz for PAC [52][53][54] and Mössbauer spectroscopy [55][56][57][58][59].…”
Section: A Accuracy Of Quadrupole Interaction Experiments and Calculmentioning
confidence: 99%
“…Indeed, in the absence of a quadrupole shift, both ratios are identical if the two isotopes or isomers are in the same environment and are therefore exposed to the same V zz [Eq. (43)]. The presence of the quadrupole shift, however, spoils the equality of both ratios.…”
Section: Quadrupole Moment Ratios: the Quadrupole Anomalymentioning
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 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.).
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