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|Title:||Density functional study of some cation radicals|
|Authors:||Tandon, H C|
Ray, N K
|Abstract:||Density functional (DF) method is used to estimate the isotropic hyperfine coupling constants of the radical cations of pyrrole, furan and thiophene. The calculated results are in good agreement with experiment. The DF results are of a quality better than those obtained from second-order Moller-Plesset (UMP2) method with frozen core approximation.|
|Appears in Collections:||IJC-A Vol.35A(05) [May 1996]|
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