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

T. P. Das (SUNY Albany, Albany NY), Hong Li (RIKEN, Wako-shi, Japan), N. Sabirin Mohamed (SUNY Albany), N. Sahoo (Albany Medical College, Albany NY; SUNY Albany), T. M. Briere (KEK-MSL, Tsukuba, Japan), M. Frank (Fachbereich Physik, Universität Erlangen-Nürnberg, Germany), W. Kreische (Univ. Erlangen-Nürnberg)

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 radiative techniques (M. Frank et al., Hyp. Int. 34), 193 (1987). 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.

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