Ramaprabhu, S. ; Rama Rao, K. V. S. ; Gopinathan, M. S. (1985) Evaluation of the electric field gradient at the 79Br site due to BrO2 radicals in Zn(BrO3)2 ·6H2O, Cd(BrO3)2 ·2H2O and Sr(BrO3)2 ·H2O Journal of Molecular Structure, 131 (3-4). pp. 357-361. ISSN 0022-2860
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/002228...
Related URL: http://dx.doi.org/10.1016/0022-2860(85)87037-X
Abstract
Molecular Orbital calculations using the CNDO/2 method have been performed on the BrO2 radicals formed by the γ-irradiation of the single crystals of Zn(BrO3)2 ·6H2O, Cd(BrO3)2 ·2H2O and Sr(BrO3)2 H2O at 300 K in order to evaluate the electric field gradients at the 79Br site. The geometry of the BrO2 radicals in these crystals was obtained from the results of electron spin resonance (ESR) studies at 300 K. The theoretical results are in good agreement with the experimental values deduced from the ESR studies at 300 K on single crystals.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 15197 |
| Deposited On: | 13 Nov 2010 06:41 |
| Last Modified: | 02 Jun 2011 06:59 |
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