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s‐p Separation Model Indo‐Mo Method and the Theoretical Study of 1 H Hyperfine Coupling Constant
Author(s) -
Chen Cheng,
Sun KuangChung
Publication year - 1987
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.198700026
Subject(s) - chemistry , radical , hyperfine coupling , hyperfine structure , coupling constant , unpaired electron , isotropy , ion , computational chemistry , analytical chemistry (journal) , open shell , atomic physics , organic chemistry , quantum mechanics , physics
We have recently developed a modification of the traditional semiempirical INDO‐MO method especially useful for open shell problems: INDO with s‐p separation ( J. Chin. Chem. Soc ., 32, 385(1985)). In order to show the reliability of our new method fifty seven free radicals and radical ions were selected as examples for our MO calculation. We are particularly interested in the unpaired electron distribution of hydrogen atoms. A linear correlation analysis between the spin density and the isotropic hyperfine coupling constant ( a H ) for 1 H has been carried out for these radicals and ions. Most of our calculated a H 's are better than the results reported using the conventional INDO method.