First-Principle Investigation of Intermolecular Bonding and Many-Body Effects on 19F* Nuclear Quadrupole Interaction in Solid Hydrogen Fluoride

Hong Li1, N. Sabirin Mohamed2, N. Sahoo2,3, T. M. Briere4, T. P. Das2, M. Frank5, W. Kreische5

1  Muon Science Laboratory, Institute for Physical and Chemical Research (RIKEN), Wako Shi, Saitama, 351-01, Japan
2  Department of Physics, State University of New York at Albany, Albany, New York, 12222, USA
3  Department of Radiation Oncology, Albany Medical College, Albany, New York, 12208, USA
Meson Science Laboratory, High Energy Accelerator Research Organization (KEK), Tsukuba,  Ibaraki, 305 Japan
5  Fachbereich Physik, Universität Erlangen-Nürnberg, 91058 Erlangen, Germany

The role of intermolecular bonding on the electron distribution in solid hydrogen fluoride and the influence of many-body effects have been investigated using clusters involving chains with as many 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 [1]. The influence of bonding between adjacent chains is also studied and found to be significant but does not change the good agreement with experiment. The higher frequency of 40 MHz that has been experimentally observed [1] 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., Hyperfine Interaction 34, 193 (1987).

(back to Abstracts page)