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Calculations of some 1 J (SiC) and 1 J (SiF) values
Author(s) -
Duangthai S.,
Webb G. A.
Publication year - 1982
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270200407
Subject(s) - atomic orbital , physics , atomic physics , silicon , perturbation theory (quantum mechanics) , basis set , sign (mathematics) , nuclear physics , density functional theory , quantum mechanics , mathematics , electron , mathematical analysis , optoelectronics
Some calculations of 1 J (SiC) and 1 J (SiF) are performed by self‐consistent perturbation theory employing standard INDO parameters. 1 J (SiC) is dominated by the contact interaction, whereas the opposite sign for 1 J (SiF) is due to a large orbital interaction. The 1 J (SiC) data are satisfactorily reproduced by calculations employing an sp basis set, whereas the inclusion of silicon 3d orbitals provides a more reasonable account of 1 J (SiF).