Nuclear magnetic shielding constants calculated from numerical hartree‐fock wave functions | Zendy

Malli Gulzari | Zendy; Froese Charlotte | Zendy

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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.

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