Comparison ofab initioand density functional calculations of electric field gradients: The 57Fe nuclear quadrupole moment from Mössbauer data

2001 ◽  
Vol 115 (13) ◽  
pp. 5913-5924 ◽  
Author(s):  
Peter Schwerdtfeger ◽  
Tilo Söhnel ◽  
Markus Pernpointner ◽  
Jon K. Laerdahl ◽  
Friedrich E. Wagner
Keyword(s):  
Electric Field ◽  
Quadrupole Moment ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Electric Field Gradients ◽  
Field Gradients ◽  
Nuclear Quadrupole Moment ◽  
Mössbauer Data ◽  
Nuclear Quadrupole

The Nuclear Quadrupole Moment of 14N from Accurate Electric Field Gradient Calculations and Microwave Spectra of NP Molecule

2007 ◽  
Vol 72 (1) ◽  
pp. 64-82 ◽  
Author(s):  
Vladimir Kellö ◽  
Andrzej J. Sadlej
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Quadrupole Moment ◽  
Quadrupole Coupling Constant ◽  
Basis Sets ◽  
Field Gradients ◽  
Nuclear Quadrupole Coupling Constant ◽  
Nuclear Quadrupole Moment ◽  
Nuclear Quadrupole

Extensive series of relativistic coupled cluster calculations of the electric field gradient at N in NP has been carried out. The accurate value of the calculated electric field gradient, combined with the highly accurate experimental value of the nuclear quadrupole coupling constant for the 14N nucleus, gives the 'molecular' value of the nuclear quadrupole moment Q(14N) = 20.46 mb. This result perfectly agrees with the value (20.44 ± 0.03 mb) determined from atomic calculations and atomic spectra. The present study involves also extensive investigations of basis sets which must be used in highly accurate calculations of electric field gradients.

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