Influence of Intermolecular Bonding and Many-Body Effects on Electron Distribution in Solid Hydrogen Fluoride - Nuclear Quadrupole Interaction for 19F

Hong Lia,b, T. P. Dasa,*, N. Sabirin Mohameda, N. Sahooa,c, T. M. Briered, M. Franke and W. Kreischee

a  Department of Physics, State University of New York at Albany, Albany NY 12222, USA
b  Muon Science Laboratory, RIKEN, Wako, Saitama, 315-0198, Japan
c  Department of Radiation Oncology, Albany Medical College, Albany NY 12208, USA
d  Institute of Materials Research, Tohoku University, Aoba-ku, Sendai, 984-8577, Japan
e  Fachbereich Physik, Universität Erlangen-Nürnberg, 91058 Erlangen, Germany

*   Corresponding Author: FAX 1-(518)-442-5260

The role of intermolecular bonding on the electron distribution in solid hydrogen fluoride, and the influence of many-body effects, have been studied using clusters involving chains as large as 23 molecules, focusing on the nuclear quadrupole interaction of excited 19F nucleus (I=5/2). Both effects lead to significant reduction in the electric field gradient at the 19F* nucleus and good agreement with the lower frequency of 34 MHz obtained by the radiative Time Dependent Perturbed Angular Distribution technique [1]. The influence of bonding with adjacent chains is significant but does not change the good agreement with experiment. The higher frequency of 40 MHz is assigned to two- and three-molecule HF fragments that may result during the implantation process for producing the 19F* excited state.

 [1]   M. Frank et al., Hyp. Int. 34, 193 (1987).

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