Topological Atomic Displacements, Kirchhoff and Wiener Indices of Molecules
arXiv:0912.2628 · doi:10.1016/j.cplett.2009.12.090
Abstract
We provide a physical interpretation of the Kirchhoff index of any molecules as well as of the Wiener index of acyclic ones. For the purpose, we use a local vertex invariant that is obtained from first principles and describes the atomic displacements due to small vibrations/oscillations of atoms from their equilibrium positions. In addition, we show that the topological atomic displacements correlate with the temperature factors (B-factors) of atoms obtained by X-ray crystallography for both organic molecules and biological macromolecules.
arXiv comment16 pages, the final version accepted for publication in Chem. Phys. Lett