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The nuclear quadrupole moment of14N obtained from finite element MCHF calculations on N+(2p3p)1P

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
226
Identifiers
DOI: 10.1016/0009-2614(94)00699-7

Abstract

Abstract The electric field gradient at the nucleus is evaluated for the 2p3p 1P state of N + using finite element MCHF expansions as electronic wavefunctions. The valence limit for the electric field gradient is 0.9807 au. The addition of the 1s polarization contribution of −0.0164 au, the 1s core-core correlation contribution of −0.0028 au, and relativistic effects of 0.0017 au changes this value to 0.9632 au. A comparison with the measured nuclear quadrupole coupling constant yields a valence correlation value of 0.0199 b for Q( 14N), and the final estimate is 0.0202 b with an uncertainty of 0.0003 b.

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