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Semiempirical hyperfine structure and ab initio isotope shift predictions in Zr II
Author(s) -
Bouazza Safa
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22614
Subject(s) - hyperfine structure , isotope , ab initio , atomic physics , dipole , chemistry , eigenfunction , ab initio quantum chemistry methods , space (punctuation) , parity (physics) , physics , quantum mechanics , molecule , linguistics , eigenvalues and eigenvectors , philosophy , organic chemistry
The fine structure of the even‐parity low configurations has been reanalyzed by simultaneous parameterization of the one‐ and two‐body interactions for the model space (4d + 5s) 3 . Using the calculated eigenfunctions, the magnetic‐dipole A hyperfine constants for the whole 37 existing levels of the model space were predicted and compared partially to those obtained using relativistic configuration‐interaction approach. Moreover, volume shifts (VS) and specific mass shifts (SMS) of numerous configurations of singly ionised zirconium are deduced by means of ab initio estimates combined with a few experimental isotope shift data available in literature: VS(4d 1 5s 2 ) = 840 MHz, VS(4d 3 ) = −649 MHz, VS(4d 1 5p 2 ) = −387 MHz, VS(5s 2 5p 1 ) = 1250 MHz, and SMS(4d 1 5s 2 ) = −634 MHz, SMS(4d 3 ) = 484 MHz, SMS(5s 2 5p 1 ) = −1459 MHz, referred to 4d 2 5s for the pair Zr 90 –Zr 92 . © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011