Abraham F. Jalbout 1,2,3 1 Department of Physics, Dillard University, New Orleans, LA 70112 2 Department of Chemistry, The University of New Orleans, New Orleans, LA 70148 3 EJMAPS Organization, 1107 Carrollton Ave, Metairie, LA 70005
Abstract
In this book an attempt has been made to introduce readers how the
electronic structure modeling can be use to investigate about different chemical
phenomena. The Gaussian package gives the ability for Prediction of many
molecular properties such as, molecular structure and energies, energy and
structure of transition states, reaction pathways, (IR, NMR,…) properties,
atomic charge and electrostatic potentials, multipole moments, polarizabilities
and hyperpolarizabilities,… in gas phase or in solution. Exploring Chemistry
with Electronic Structure Methods is a work that structured as a study guide for
chemist to learn how employs different keyword of Gaussian package to obtain the
above properties. This book begins with a (Gaussian Quick Start) Tutorial
designed to help new Gaussian users begin using the program right away. The
remainder of the work is divided into three main parts. In the first part
(Essential Concepts and Techniques) computational chemistry and the principal
sorts of predictions which can be made using electronic structure theory is
introduced. (Model Chemistries) is the second part that provides an in-depth
examination of the accuracy, scope of applicability and other characteristics
and trade-offs of all of the major well-defined electronic structure models. It
also gives some general recommendations for selecting the best model for
investigating a particular problem. (Applications) is the third part that
contains discussion about electronic structure calculations in the context of
real-life research situations, focusing on how it can be used to illuminate a
variety of chemical problems. In this book each chapter focuses on a single
topic, and includes explanations of the chemical phenomena under consideration
and the relevant computational properties, one or two detailed examples of
setting up such calculations and interpreting their results. Several exercises
designed to both provide practice on the area and to introduces its more
advanced aspects. Experimental research chemist, students of physical chemistry
and experienced gaussian users will benefit from reading this book.