Hydrogen fluoride clusters

Quack M and Suhm M A 1998 Spectroscopy and quantum dynamics of hydrogen fluoride clusters Advances in Moiecuiar Vibrations and Coiiision Dynamics, Voi. Hi Moiecuiar dusters ed J Bowman and Z Bai (JAI Press) pp 205—48... 

Maerker, C., Schleyer, P. v. R., Liedl, K. R., Ha, T. K., Quack, M., Suhm, M. A., 1997, A Critical Analysis of Electronic Density Functionals for Structural, Energetic, Dynamic, and Magnetic Properties of Hydrogen Fluoride Clusters , J. Comput. Chem., 18, 1695. 

M. Quack, U. Schmitt, and M. A. Suhm, FTIR spectroscopy of hydrogen fluoride clusters in synchronously pulsed supersonic jets Isotopic isolation, substitution and 3 D condensation. Chem. Phys. Lett. 269, 29 38 (1997). 

C. Maerker, P. von Rague Schleyer, R. Liedl, T. K. Ha, M. Quack, and M. A. Suhm, A critical analysis of electronic density functionals for structural, energetic, dynamic and magnetic properties of hydrogen fluoride clusters. J. Comput. Chem. 18, 1695 1719 (1997). 

M. Quack and M. A. Suhm, Spectroscopy and quantum dynamics of hydrogen fluoride clusters, in Molecular Clusters, Advances in Molecular Vibrations and Collision Dynamics, Vol. Ill, J. M. Bowman and Z. Bacic, eds., JAI Press, London, 1998, pp. 205 248. 

Liedl, K. R, Kroemer, R. T., and Rode, B. M., Hydrogen transitions between (HF) structures (n = 2-5) via transition states as models for hydrogen tunneling in hydrogen fluoride clusters, Chem. Phys. Lett. 246, 455-462 (1995). 

Karpfen, A., and Yanovitskii, Q., Structure and vibrational spectra of neutral, protonated and deprotonated hydrogen bonded polymers an ah initio SCF study on chain-like hydrogen fluoride clusters, J. Mol. Struct. (Theochem) 307, 81-97 (1994). 

A. Karpfen and E. S. Kryachko, Strongly blue-shifted C-H stretches interaction of formaldehyde with hydrogen fluoride clusters, J. Phys. Chem. A 109, 8930-8937 (2005). 

L. Rincon, R. Almeida, D. Garcia-Aldea, and H. D. Riega, Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters, J. Chem. Phys. 114, 5552-5561... 

Therefore, since the ratio Q2i/S1 S > 0) is negative or, equivalently, the harmonic response factor is positive, an elongation of the spectator C=0 bond causes a contraction of the C-H bonds. Obviously, a positivity of the harmonic response factor is completely determined by the sign of the intramolecular coupling Fi2. Table 6 demonstrates that formaldehyde H2CO forms noncon-ventional blue-shifted hydrogen bonds with hydrogen fluoride clusters (HF)2< <3[76d]. 

Quack M and Suhm M A 1998 Spectroscopy and quantum dynamics of hydrogen fluoride clusters... 

Figure 8.7. Plots of AE (n) and AE (n) versus Ijn for zigzag chains and for cyclic hydrogen fluoride clusters as obtained at the MP2/6-311+ +G(2d,p) level [52]. Open symbols A (n) filled symbols AE (n) circles cyclic structures squares chains.

Chem., 18, 1695 (1997). A Critical Analysis of Electronic Density Functionals for Structural, Energetic, Dynamic and Magnetic Properties of Hydrogen Fluoride Clusters. 

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