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Title: Density functional study of some aliphatic semidione radical ions
Authors: Ralhan, Sonia
Shukla, Piyush K
Ray, N K
Issue Date: Oct-2003
Publisher: NISCAIR-CSIR, India
Abstract: B3LYP density functiona l with 6-31G* basis set has been used to estimate ESR proton hyperfine coupling constants for a series of rigid semidione radical ions. The calculated estimates are in excellent agreement with experimental results. Single- point UB3LYP calculations have also been made using UHF/3-21G and UAM2 optimized geometries. Interestingly, the results of these computationally cheaper calculations arc also in good agreement with the experimental results.
Page(s): 2493-2495
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.42A(10) [October 2003]

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