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1996 (1)
1Author    G. Gowri, Tina Briere, Sudha Srinivas, Hwa-Suck Cho, T. P. Das, M. Frank, W. Kreische, K.V S Rama RaoRequires cookie*
 Title    Theory of Nuclear Quadrupole Interactions in Solid Fluoromethanes with Implanted l9 F* Nuclei. Coupling of HF* and Host Molecule  
 Abstract    The Quadrupole Coupling Constant e 2 qQ and Asymmetry Parameter rj of fluorine for fluorine-substitute methane compounds are calculated using the Hartree-Fock Roothaan procedure. Our results are compared with experimental data from measurements by the Time Differential Perturbed Angular Distribution (TDPAD) technique using excited 19 F* (spin 5/2) nuclei. The theoretical e 2 qQ's for the 19 F* nuclei in the fluoromethanes are in good agreement with experimental results. For CH 2 F 2 and CHC1F 2 molecules, where finite rj are expected from symmetry considerations, our results for ri are small, 0.12 and 0.05 respectively, in agreement with experimental observation. Besides the F* coupling constants associated with the C-F bonds in fluoromethanes, additional interesting NQI parameters, close to those in solid hydrogen fluoride, are observed in the TDPAD measurements. It is demonstrated through investigations of the total energies and electric field gradients that these additional NQI parameters for the fluoromethanes can be explained by a HF* molecule hydrogen-bonded through the hydrogen to a fluorine atom in the host molecular systems. This complexing of an ionic molecule to the host molecules in organic solids containing strongly electronegative atoms is expected to be a general feature in both implantation and conventional techniques. 
  Reference    Z. Naturforsch. 51a, 565—571 (1996); received March 8 1996 
  Published    1996 
  Keywords    Nuclear Quadrupole Interaction, 19 F* (nuclear excited state), Fluoromethane, Hartree-Fock Calculation, Hydrogen Bonding 
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 TEI-XML for    default:Reihe_A/51/ZNA-1996-51a-0565.pdf 
 Identifier    ZNA-1996-51a-0565 
 Volume    51