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Diamagnetic shielding constants of first‐row atoms: Studies with a piecewise exponentially decaying electron density function
Author(s) -
Kaur Livjeet
Publication year - 1982
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.560220515
Subject(s) - diamagnetism , piecewise , electromagnetic shielding , electron , exponential growth , shielding effect , function (biology) , constant (computer programming) , atomic physics , physics , condensed matter physics , molecular physics , chemistry , quantum mechanics , mathematics , mathematical analysis , magnetic field , evolutionary biology , computer science , biology , programming language
The piecewise exponentially decaying electron density model of Wang and Parr is used to calculate the diagmagnetic shielding constants of first‐row atoms. Numerical results are presented for all first‐row atoms and comparisons are made with the results obtained from the one‐zone (i.e., single exponential) model. Results obtained from the two‐zone (i.e., piecewise exponential) model are in better agreement with the Hartree–Fock results.