Topological atomic displacements, Kirchhoff and Wiener indices of molecules
نویسندگان
چکیده
منابع مشابه
Topological atomic displacements, Kirchhoff and Wiener indices of molecules
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 co...
متن کاملRelation between Wiener–type topological indices of benzenoid molecules
The distance d(u, v|G) between the vertices u and v of a molecular graph G is the length of a shortest u, v-path. We consider a class of Wiener–type topological indices Wλ(G) , defined as the sum of the terms d(u, v|G) λ over all pairs of vertices of G . Several special cases of Wλ(G) , namely for λ = +1 (the original Wiener number) as well as for λ = −2,−1,+1/2,+2 and +3 , were previously stud...
متن کاملThe Quasi-Wiener and the Kirchhoff Indices Coincide
In 1993 two novel distance-based topological indices were put forward. In the case of acyclic molecular graphs both are equal to the Wiener index, but both differ from it if the graphs contain cycles. One index is defined (Mohar, B.; Babić, D.; Trinajstić, N. J. Chem. Inf. Comput. Sci. 1993, 33, 153-154) in terms of eigenvalues of the Laplacian matrix, whereas the other is conceived (Klein, D. ...
متن کاملComputing Wiener and hyper–Wiener indices of unitary Cayley graphs
The unitary Cayley graph Xn has vertex set Zn = {0, 1,…, n-1} and vertices u and v are adjacent, if gcd(uv, n) = 1. In [A. Ilić, The energy of unitary Cayley graphs, Linear Algebra Appl. 431 (2009) 1881–1889], the energy of unitary Cayley graphs is computed. In this paper the Wiener and hyperWiener index of Xn is computed.
متن کاملOn the Kirchhoff and the Wiener Indices of Graphs and Block Decomposition
In this article we state a relation between the Kirchhoff and Wiener indices of a simple connected graph G and the Kirchhoff and Wiener indices of those subgraphs of G which are induced by its blocks. Then as an application, we define a composition of a rooted tree T and a graph G and calculate its Kirchhoff index in terms of parameters of T and G. Finally, we present an algorithm for computing...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2010
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2009.12.090