Journal of Physical Chemistry A, Vol.115, No.45, 12451-12458, 2011
Characterization of a Trihydrogen Bond on the Basis of the Topology of the Electron Density
Recent DFT calculations have predicted unexpected molecular structures for the ion induced dipole clusters H(n)(-) (3 <= n-odd <= 13). Analysis of these calculations suggests the definition of a new bond, called the trihydogen bond (THB). This is placed in context by a review and classification of multihydrogen interactions as usually discussed in the literature. The results of analysis related to the trihydrogen bond are presented. These include a series of linear relations exhibited by the H(n)(-) clusters involving the charge carried by the central H(-) ion, the binding energy of the clusters, and the relative stabilization of the central anion H(-) with respect to the energy of a free H(-) atom.