A Brief Study of Computational Methods to Locate Reaction Mechanism

ISBN-13: 9783659834127 / Angielski / Miękka / 2016 / 68 str.

Banerjee Snehasis

Opis

This book deals with an outline of the theoretical/computational algorithms required to carry out a study of reaction mechanism in the framework of the transition state theory. Since the goal of computational study of kinetics and reaction mechanism are finding equilibrium geometries, transition states and reaction paths lie on a potential energy surface (PES) connecting reactants and products to the transition states, an overview of computational algorithms is required for the understanding of the theoretical tools remain behind. Thus, herein, the geometry optimization procedure of both for minima and first order saddle point has been addressed. Additionally, density functional theory (DFT) and Hartree-Fock (HF) methods have been discussed to predict the energy of chemical structures. Lastly, the function of basis set and the effect of solvation of the molecules has been explored.

O autorze

Snehasis Banerjee, Ph.D is presently an Assistant Professor of Chemistry of Govt. College of Engineering and Leather Technology. He received his master and doctoral degree of chemistry from University of Burdwan, India. His research interests are the study of reaction mechanism of platinum based anticancer drugs using computational chemistry.