Hydrogen fluoride dimer

TABLE 9.1. Geometry and Energy of Hydrogen Fluoride Dimer°  

Source From Lii and AlUnger, Copyright 2008 by the American Chemical Society. Reprinted by permission of the American Chemical Society. 

---

Dyke T R, Howard B J and Kiemperer W 1972 Radiofrequenoy and miorowave speotrum of the hydrogen fluoride dimer a nonrigid moieouie J. Chem. Phys. 56 2442-54... 

Systems The Hydrogen Fluoride Dimer , J. Chem. Phys., 101, 9793. 

Figure 8.18. Optimized parameters for stationary points on water dimer and hydrogen fluoride dimer PES. Bond lengths are in angstroms and bond angles are in degrees. (From Smith et al. [1990].)...

Latajka, Z., Bouteiller, Y., 1994, Application of Density Functional Methods for the Study of Hydrogen-Bonded Systems The Hydrogen Fluoride Dimer , J. Chem. Phys., 101, 9793. 

Concentrated sulfuric acid Calcium chloride Fluorides, F" Evolution of hydrogen fluoride dimer White, slimy precipitate of calcium fluoride slightly soluble in dilute hydrochloric acid... 

Vibrational (V) to Rotational (R) Energy Transfer Hydrogen Fluoride Dimer... 

Hydrogen fluoride dimer, like with the water dimer, is one of the most frequently studied complexes. Both extensive theoretical and experimental data are available for analysis. The PES of the hydrogen fluoride dimer (see Figs. 15 and 16), if compared with that of water, is simpler two stationary points exist the quasi-linear" structure (see Fig. 15) and the cyclic structure (see Fig. 16). 

Fig. 15. The quasi-linear structure of the hydrogen fluoride dimer.

Concerning ab initio calculations on neutral hydrogen-bonded complexes we consider the simplest example, the hydrogen fluoride dimer (Table 3). Both the equilibrium geometry and energy of interaction strongly depend on the quality of the basis set... 

Fig. 7. Tunneling motion of the two protons in hydrogen fluoride dimer. The cyclic structure of the dimer corresponds to a saddle point on the energy surface...

Cammi, R, Del Valle, F. J. O., and Tomasi, J., Decomposition of the interaction energy with counterpoise corrections to the basis set superposition error for dimers in solution. Method and application to the hydrogen fluoride dimer, Chem. Rhys. 122, 63-74 (1988). 

Hobza, R, Sponer, J., and Polasek, M., H-honded and stacked DNA base pairs cytosine dimer. An ab initio second-order M0ller-Plesset study, J. Am. Chem. Soc. 117, 792-798 (1995). McDowell, S. A. C. and Buckingham, A. D., Isotope effects on the stability of the carbon monoxide-acetylene van der Waals molecule and the hydrogen fluoride dimer, Chem. Phys. Lett. 182, 551-555 (1991). 

Howard, B.J., Dyke, T.R., and Klemperer, W. (1984) The molecular beam spectrum and the structure of the hydrogen fluoride dimer. J. Chem. Phys., 81, 5417-5425. 

Soper, P.D., Fegon, A.C., Read, W.G., and Flygare, W.H. (1982) The microwave rotational spectrum, molecular geometry,14N nuclear quadrupole coupling constants, and H-1S>F nuclear spin-nuclear spin coupling constant of the nitrogen-hydrogen fluoride dimer. J. Chem. Phys., 76, 292-300. 

A. E. Barton and B. J. Howard, Faraday Discuss. Chem. Soc., 73,45 (1982). An Intermolecular Potential-Energy Surface for Hydrogen Fluoride Dimer. 

Our next example will be the hydrogen fluoride dimer. It is a good example to show that the electrostatics restricted to the dipole-dipole interaction (or the equivalent charge interaction model) is not sufficient to determine the minimum orientation even for interactions of diatomic monomers. Such a model predicts the linear F-H- -F-H structure dictated by the optimal orientation of the dipoles, which disagrees with the observed structure in which the hydrogen acceptor is tilted away from the linear geometry by about 60°... 

---