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Nuclear magnetic shielding constants calculated from numerical hartree‐fock wave functions
Author(s) -
Malli Gulzari,
Froese Charlotte
Publication year - 2009
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.560010610
Subject(s) - electromagnetic shielding , hartree–fock method , wave function , atomic physics , helium , xenon , ground state , chemistry , physics , quantum mechanics
Numerical Hartree‐Fock wave functions for neutral atoms (for the ground state) calculated by Froese [1] have been used to calculate nuclear magnetic shielding constants (σ) for all the atoms from helium (Z = 2) to radon (Z = 86). From the analysis of the partial contributions to σ from the various shells in xenon it is pointed out that the innermost shells make the largest contribution in agreement with the observation of Malli and Fraga [2] reported earlier.