Journal
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
Volume 72, Issue 1, Pages 64-82Publisher
INST ORGANIC CHEM AND BIOCHEM
DOI: 10.1135/cccc20070064
Keywords
nuclear quadrupole moment of N-14; electric field gradients; basis sets; infinite-order scalar relativistic method; coupled cluster calculations; CCSD( T); ab initio; Gaussian
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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 N-14 nucleus, gives the 'molecular' value of the nuclear quadrupole moment Q(N-14) = 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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