Nuclear quadrupole moment of Sn119
(2008) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 112(7). p.16661672 Abstract
 Secondorder scalarrelativistic DouglasKrollHess density functional calculations of the electric field gradient, including an analytic correction of the picture change error, were performed for 34 tin compounds of which molecular structures and Sn119 Mossbauer spectroscopy parameters are experimentally known. The components of the diagonalized electric field gradient tensor, Vxx,Vyy, Vzz, were used to determine the quantity V, which is proportional to the nuclear quadrupole splitting parameter Delta E. The slope of the linear correlation plot of the experimentally determined Delta E parameter versus the corresponding calculated V data allowed us to obtain an absolute value of the nuclear quadrupole moment Q of Sn119 equal to Q =... (More)
 Secondorder scalarrelativistic DouglasKrollHess density functional calculations of the electric field gradient, including an analytic correction of the picture change error, were performed for 34 tin compounds of which molecular structures and Sn119 Mossbauer spectroscopy parameters are experimentally known. The components of the diagonalized electric field gradient tensor, Vxx,Vyy, Vzz, were used to determine the quantity V, which is proportional to the nuclear quadrupole splitting parameter Delta E. The slope of the linear correlation plot of the experimentally determined Delta E parameter versus the corresponding calculated V data allowed us to obtain an absolute value of the nuclear quadrupole moment Q of Sn119 equal to Q = 13.2 +/ 0.1 fm(2). This is about 11% larger than the picturechangeerroraffected value and in good agreement with previous estimates of the picture change error in compounds of similar atomic charge. Moreover, despite the variety of the tin compounds considered in this study, the new result is in excellent agreement with the previously determined most accurate value of Q for Sn119 of Q = 12.8 +/ 0.7 fm(2), but with a noticeably narrower error bar. The reliability of the calibration method in the calculation of the Delta E parameter of tin compounds is within a margin of +/ 0.3 mm s(1) when compared to experimental data and does not depend on the inclusion of the picture change correction in the density functional calculations but is essentially determined by the use of an atomic natural orbital relativistic corecorrelated basis set for the description of the core electron density. The results obtained suggest that the present picturechangecorrected DouglasKrollHess approach provides reliable electric field gradients in the case of closedshell metal compounds involving elements up to the fifth row of the periodic table for which spinorbit coupling is negligible. (Less)
Please use this url to cite or link to this publication:
http://lup.lub.lu.se/record/1196467
 author
 Barone, Giampaolo; Mastalerz, Remigius; Reiher, Markus and Lindh, Roland ^{LU}
 organization
 publishing date
 2008
 type
 Contribution to journal
 publication status
 published
 subject
 in
 The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
 volume
 112
 issue
 7
 pages
 1666  1672
 publisher
 The American Chemical Society
 external identifiers

 wos:000253222100037
 scopus:39849102507
 ISSN
 15205215
 DOI
 10.1021/jp710388t
 language
 English
 LU publication?
 yes
 id
 26c737f1c0cf4e3ab44b3752e5fb334d (old id 1196467)
 date added to LUP
 20080910 11:24:38
 date last changed
 20180107 08:01:56
@article{26c737f1c0cf4e3ab44b3752e5fb334d, abstract = {Secondorder scalarrelativistic DouglasKrollHess density functional calculations of the electric field gradient, including an analytic correction of the picture change error, were performed for 34 tin compounds of which molecular structures and Sn119 Mossbauer spectroscopy parameters are experimentally known. The components of the diagonalized electric field gradient tensor, Vxx,Vyy, Vzz, were used to determine the quantity V, which is proportional to the nuclear quadrupole splitting parameter Delta E. The slope of the linear correlation plot of the experimentally determined Delta E parameter versus the corresponding calculated V data allowed us to obtain an absolute value of the nuclear quadrupole moment Q of Sn119 equal to Q = 13.2 +/ 0.1 fm(2). This is about 11% larger than the picturechangeerroraffected value and in good agreement with previous estimates of the picture change error in compounds of similar atomic charge. Moreover, despite the variety of the tin compounds considered in this study, the new result is in excellent agreement with the previously determined most accurate value of Q for Sn119 of Q = 12.8 +/ 0.7 fm(2), but with a noticeably narrower error bar. The reliability of the calibration method in the calculation of the Delta E parameter of tin compounds is within a margin of +/ 0.3 mm s(1) when compared to experimental data and does not depend on the inclusion of the picture change correction in the density functional calculations but is essentially determined by the use of an atomic natural orbital relativistic corecorrelated basis set for the description of the core electron density. The results obtained suggest that the present picturechangecorrected DouglasKrollHess approach provides reliable electric field gradients in the case of closedshell metal compounds involving elements up to the fifth row of the periodic table for which spinorbit coupling is negligible.}, author = {Barone, Giampaolo and Mastalerz, Remigius and Reiher, Markus and Lindh, Roland}, issn = {15205215}, language = {eng}, number = {7}, pages = {16661672}, publisher = {The American Chemical Society}, series = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory}, title = {Nuclear quadrupole moment of Sn119}, url = {http://dx.doi.org/10.1021/jp710388t}, volume = {112}, year = {2008}, }