Molecular Topological Indices Based Analysis of Thermodynamics Properties of Terbium Dioxide

Abstract

The term used to illustrate a molecule/chemical compound in the form of graph is known as molecular/chemical graph. Molecules are usually represented as vertices while their bonding interaction is shown by edges in a molecular graph. In this thesis, we computed various connectivity indices based on degrees of vertices of chemical graph of Terbium Dioxide (Tb𝑂2) and Graphitic Carbon Nitride (g-𝐶3𝑁4) including general Randic, ABC, GA and Zagreb indices etc. Afterwards, we found the physical measures like entropy and heat of formation of Tb𝑂2 and g-𝐶3𝑁4. Then, we fitted curves between different indices and the thermodynamical properties namely heat of formation and entropy. Curve fitting was done in MATLAB through different methods based on linearity and non-linearity. The performance of the method was tested using root mean squared error (RMSE), the sum of squared errors (SSE) or R2. Further, we gave graphical representations of these indices. These mathematical frameworks might provide a way to study the ther modynamics properties of the chemical structure of Terbium Dioxide (Tb𝑂2) at intense level which will assist to comprehend the relationship between system dimension and these measures. This thesis is divided into five chapters. Chapter 1 includes the basic definition , notions and terminologies related to thesis. Chapter 2 provides a review of literature about out work .The main results are given in chapter 3 .Chapter 4 contains a brief discussion about the work while the chapter 5 consists of the references used in this thes