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Quantum Chemistry (Third Edition)

A concise introduction for students of physics, chemistry, biochemistry and materials science
Ajit J Thakkar


This book provides non-specialists with a basic understanding of the underlying concepts of quantum chemistry. It is both a text for second- or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely use spectroscopic measurements and electronic structure computations in their work. This book is designed to help the novice user of these tools achieve a basic understanding of the underlying concepts of quantum chemistry. The emphasis is on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundational text. This new edition features extensive changes to increase clarity and to accommodate new material, including additional problems. a comprehensive list of resources and an introduction to computational quantum chemistry, while preserving the book's concise and accessible nature.

Key Features

  • Updated and extended new edition
  • Accessible and concise introduction
  • Includes new additional problems with hints and solutions
  • Features an introduction to computational quantum chemistry,
  • Includes lists of print and online resources to support teaching

About Editors

Ajit Thakkar was born in India in the year that she promulgated her constitution and became a republic. Ajit left home at 17 to explore the West. A circuitous, bumpy, and year-long journey led him to Queen's University in Kingston, Canada. He enrolled in and followed an engineering degree program for two years but a life-altering summer job as a research assistant to a theoretical chemist motivated him to switch to chemistry. He earned his theoretical chemistry PhD in 1976. After four post-doctoral years, he began an independent academic career at the University of Waterloo. Another four years later, he moved to the University of New Brunswick in Fredericton where he remains. He is currently a Professor Emeritus. Several academic awards and honors have come his way over the years for his nearly 300 published research papers on the theoretical and computational prediction of molecular properties and interactions. More than twenty of his former research students now hold university positions in countries ranging from Namibia to the USA. His service to the scientific community includes a longish period (2007–21) as the Editor of a journal that changed name from Journal of Molecular Structure (THEOCHEM) to Computational and Theoretical Chemistry during his tenure. He remains associated with the journal as an Editor Emeritus. He now has more time to pursue his other passions: travel, photography, philosophy, and grandchildren.

Table of Contents

A note to the student
Author biography
1 Molecular symmetry
2 Basic quantum mechanics
3 Translation and vibration
3.2 A harmonic oscillator
4 Symmetry and degeneracy
5 Rotational motion
6 Electronic motion: the hydrogen atom
7 A molecular prototype: the hydrogen molecular-ion
8 A mean field model for many-electron systems
9 The Hückel model
10 Handling electron correlation
11 Computational quantum chemistry
A Systems with time-independent potentials
B Perturbation theory
C Solving matrix Hartree–Fock equations
D Reference material
E Problem hints and solutions
F Resources for study and exploration


Hardback ISBN: 9780750338257

Ebook ISBN: 9780750338271

DOI: 10.1088/978-0-7503-3827-1

Publisher: Institute of Physics Publishing


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