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Calculation of NMR chemical shifts. III. Configuration interaction effects
Author(s) -
Fukui H.
Publication year - 1983
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.560230233
Subject(s) - electronic correlation , electromagnetic shielding , shielding effect , chemistry , hydrogen fluoride , electron , molecule , atomic physics , paramagnetism , molecular physics , computational chemistry , nuclear magnetic resonance , physics , nuclear physics , condensed matter physics , quantum mechanics , inorganic chemistry , organic chemistry
The theory for nuclear shielding including electron correlation effect is derived and applied to the hydrogen fluoride molecule. It is shown that about 20% of the paramagnetic contribution to nuclear shielding at nucleus F is due to electron correlation. Inclusion of electron correlation effect greatly improves the calculated values toward the experimental ones.