DENSITY-FUNCTIONAL STUDY OF SOME CATION RADICALS

Authors
TANDON HC RAY NK
Citation
Hc. Tandon et Nk. Ray, DENSITY-FUNCTIONAL STUDY OF SOME CATION RADICALS, Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical & analytical, 35(5), 1996, pp. 421-422
Citations number
15
Categorie Soggetti
Chemistry
Journal title
Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical & analytical → ACNP
ISSN journal
03764710
Volume
35
Issue
5
Year of publication
1996
Pages
421 - 422
Database
ISI
SICI code
0376-4710(1996)35:5<421:DSOSCR>2.0.ZU;2-X
Abstract
Density functional (DF) method is used to estimate the isotropic hyper fine coupling constants of the radical cations of pyrrole, furan and t hiophene. The calculated results are in good agreement with experiment . The DF results are of a quality better than those obtained from seco nd-order Moller-Plesset (UMP2) method with frozen core approximation.