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.
Original language | English |
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Pages (from-to) | 166-170 |
Number of pages | 4 |
Journal | Chemical Physics Letters |
Volume | 486 |
Issue number | 4-6 |
Early online date | 4 Jan 2010 |
DOIs | |
Publication status | Published - 12 Feb 2010 |
Keywords
- topological
- atomic
- displacements
- Kirchoff and Wiener indices
- molecules