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Title: Density functional study of some cation radicals
Authors: Tandon, H C
Ray, N K
Issue Date: May-1996
Publisher: NISCAIR-CSIR, India
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.
Page(s): 421-422
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.35A(05) [May 1996]

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