Hydrogen, vibrational potential

The inert gas hydrogen halide dimers have been extensively used in calculations whose goal is to fit a vibrational potential energy surface to a variety of experimental... 

Michael, D. W., Dykstra, C. E., and Lisy, J. M., Changes in the electronic structure and vibrational potential of hydrogen fluoride upon dimerization A well-correlated (HF) potential energy surface, J. Chem. Phys. 81, 5998-6006 (1984). 

D. W. Michael, C. E. Dykstra, and J. M. Lisy, ]. Chem. Phys., 81,5998 (1984). Changes in the Electronic Structure and Vibrational Potential of Hydrogen Fluoride Upon Dimerization A Well-Correlated (HF)2 Potential Energy Surface. 

In organic systems where a transfer of hydrogen is often between atoms for which the atom-hydrogen vibrational frequencies are similar, the concept of a symmetrical transition state can be readily visualized. It would appear that the most symmetrical TS is often viewed as one in which the H-C and H-B bonds in (21) are stretched to the same degree. More esoteric descriptions involving intersections of hypothetical potential surfaces are also used nevertheless, definitions of symmetrical in cases other than those in which C = B are obscure. An empirical approach has been proposed on the basis that the acidity of the C-H and B-H bonds should reflect the dissociation energy and, hence, a measure of the potential surfaces C-H and B-H bond breaking. The observation that maximum isotope effects are observed when the B-H and C-H acidities are similar... 

The hydrogen vibrational spectra provide direct information on the strength of the metal-hydrogen interaction and therefore on the hydrogen potential. Accurate knowledge of the hydrogen potential is of fundamental importance for the understanding of many properties of metal-hydro-gen systems, e.g., thermodynamic behavior (chemical potential), diffu-... 

The second term (E - 3 C/2) is the ground state energy of hydrogen dissolved in a metal with respect to atomic hydrogen at rest. E is the vibrational potential minimum measured with respect to atomic hydrogen and 3 C/2 is the zero point energy. 

---