We have compiled the list of Best Reference Books on Quantum Chemistry subject. These books are used by students of top universities, institutes and colleges. Here is the full list of best books on Quantum Chemistry along with reviews.
Kindly note that we have put a lot of effort into researching the best books on Quantum Chemistry subject and came out with a recommended list of best books. The table below contains the Name of these best books, their authors, publishers and an unbiased review of books on “Quantum Chemistry” as well as links to the Amazon website to directly purchase these books. As an Amazon Associate, we earn from qualifying purchases, but this does not impact our reviews, comparisons, and listing of these top books; the table serves as a ready reckoner list of these best books.
List of Quantum Chemistry Books with author’s names, publishers, and an unbiased review as well as links to the Amazon website to directly purchase these books.
1. Introduction to Quantum Chemistry and Spectroscopy
1. “Molecular Quantum Mechanics” by P W Atkins
“Molecular Quantum Mechanics” Book Review: This book provides the foundations of quantum chemistry. The book covers all the computational techniques in quantum chemistry. It also covers scattering theory and its applications. The book contains calculations of electronic structure and its uses. The book includes 330 illustrations explained in detail. It also includes numerous worked examples and intext exercises. This book is useful for students of senior chemistry.


2. “Molecular Spectroscopy” by I N Levine  
3. “Modern Quantum Chemistry” by A Szabo and N S Ostlund
“Modern Quantum Chemistry” Book Review: The book provides introductory material to the HartreeFock approximation. It includes the review of the mathematics concepts. It also contains basic techniques, ideas and notations of quantum chemistry. The book reviews the treatment of configuration interaction (Cl). It also provides a description of the independent electron pair. It also discusses the importance of Green’s function in quantum chemistry. This book discusses the electronic structure and properties of molecules. It includes various topics, such as an introduction to basic techniques, approximation of HartreeFock, correlation of electrons and independent approximation of electron pairs. This book will be useful to undergraduate students in physical chemistry.
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4. “Advanced Quantum Chemistry” by Hendrik F Hameka  
5. “Lectures on Quantum Mechanics” by Paul A M Dirac
“Lectures on Quantum Mechanics” Book Review: This book discusses the mathematical methods in quantum mechanics. It includes topics such as the hamiltonian method, the problem of quantization, quantization on curved surfaces and quantization on flat surfaces. The book also includes an introduction to visualizing quantum theory through the use of classical mechanics and relativistic quantum theory on curved surfaces. This book will act as a guide for physics and chemistry students.


6. “Quantum States and Scattering in Semiconductor Nanostructures” by Gerald Bastard and Francesca Carosella
“Quantum States and Scattering in Semiconductor Nanostructures” Book Review: This book is a guide to quantum states and scattering in semiconductor nanostructures. It contains exercises and explained solutions. It covers electron states and scattering in nanostructures. It also covers practical aspects of quantum states and variational and perturbation approaches. In addition twodimensional materials, eigenstates of nanostructures and scattering mechanisms are also discussed. It is useful for the students of physics, nanotechnology and materials science. It is written with exercises and comprehensive solutions, modeling real electron states and dispersion in nanostructures. This book will be beneficial for students of physics, nanotechnology and materials science.


7. “Quantum Mechanics” by Franz Schwabl and R Kates
“Quantum Mechanics” Book Review: This book covers detailed explanations and references. This book covers all the topics of quantum mechanics. It includes an introductory chapter and the basic postulates. It also contains the historical development and the analysis of experiments. It also contains numerous applications and new ideas of quantum mechanics. All the illustrations are explained step by step. It includes the fundamental postulates that are developed by the study of an interference experiment, starting with historical creation. The basic postulates are formed through the study of an interference experiment, starting with historical creation. This book will be useful for scientists and researchers.


2. Advanced Quantum Chemistry
1. “Quantum Chemistry” by I N Levine
“Quantum Chemistry” Book Review: This book discusses quantum mechanics, atomic structure, and molecular electronics. The utility and constraints of current quantummechanical methods for the measurement of molecular properties are also demonstrated. It includes various topics such as the schrödinger equation, the harmonic oscillator, the angular momentum, the hydrogen atom and the quantum mechanics theorems. It also includes the electron spin, the pauli theory, the hellmannfeynman theorem and the virial theorem. This book will act as a guide for professionals in all branches of chemistry.


2. “Density Functional Theory of Atoms and Molecules” by R G Parr and W Yang
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“Density Functional Theory of Atoms and Molecules” Book Review: This book discusses the fundamental principles of the densityfunctional theory of the electronic structure of matter and its application to atoms and molecules. It offers an understanding of the principles of electronegativity, strength and softness, and chemical reactivity. This book is useful for physicists, chemists and advanced students in chemistry.


3. “Advanced Quantum Chemistry I” by Thomas B Adler
“Advanced Quantum Chemistry I” Book Review: This book discusses the modern wave function. Using second quantization, it contains effective working equations of MP2. The relation of MP2 to the perturbation theory of rayleighschrodinger is also outlined and the rationale behind the wellknown functional hylleraas MP2 is explored in detail. This book will be useful to undergraduate students in physical chemistry. This book explains the modern wave functions. This part of the twovolume books covers a detailed understanding of the closedshell MP2 theory. It covers equations of MP2. It is derived step by step using second quantization. The book covers MP2 Hylleraas function. It also covers MP2 working equations.


4. “Advanced Quantum Chemistry II” by Thomas Adler
“Advanced Quantum Chemistry II” Book Review: This book discusses the rationale behind Kutzelniggtype explicitly associated wave functions. The book provides a closed shell, directly associated with the moller plesset theory (MP2F12). The detailed derivations of the functional MP2F12 hylleraas, the basic matrix elements of MP2F12 and their various assessments are given depending on the approximation chosen. This book will be beneficial for undergraduate students in physical chemistry. The strong orthogonality projector and its effects are also discussed. The book contains numerous approximations of the MP2F12 theory. The book explains explicitly correlated methods in the field of quantum chemistry. This book is the second part of an entire series of textbooks. Reading the first part is necessary for better understanding.


5. “Quantum Chemistry” by D McQuarrie
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“Quantum Chemistry” Book Review: The text provides stepwise SCF calculations of a helium atom and a hydrogen molecule. It contains the HartreeFock method and postHartreeFock procedures for the calculation of molecular characteristics. The volume encompasses numerous problems and lists of experimental data and the results of several ab initio calculations for hundreds of molecules.


6. “Quantum Chemistry” by Donald A McQuarrie
“Quantum Chemistry” Book Review: This book covers the basics of Quantum Chemistry. It covers computational chemistry programs that calculate molecular properties. The book has illustrated stepbystep SCF calculations of a helium atom. The book also includes the HartreeFock method and postHartreeFock methods. It includes the methods for the calculation of molecular properties. The book has been updated and revised.


7. “Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory” by Attila Szabo and Neil S Ostlund
“Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory” Book Review: This book is an introduction to modern quantum chemistry. Chapters included are mathematical reviews, many electron waves functions and operators, the Hartreefock approximation, Configuration interaction. Other topics included are pair and coupled pair theories, many body perturbation theories, the one particle manybody green’s function. Notes and further reading are added at the end of every chapter for quick review purposes. This book is suitable for advanced physics and chemistry students.


8. “Principles and Applications of Quantum Chemistry” by V P Gupta
“Principles and Applications of Quantum Chemistry” Book Review: This book includes the basic principles and applications of quantum chemistry. Main chapters included are basic principles of quantum chemistry, many electron atoms and selfconsistent field, selfconsistent field molecular orbital theory. Other topics included are approximate molecular orbital theories, density functional theory and time dependent, electron density analysis and electrostatic potential. References and further reading sections are added at the end of every chapter for students. Students studying advanced physics and chemistry students can benefit from this book.


9. “Quantum Chemistry: Through Problems and Solutions” by R K Prasad
“Quantum Chemistry: Through Problems and Solutions” Book Review: This book is helpful for students pursuing various courses in quantum chemistry. The book explains harmonic oscillators. The book describes problems and applications related to the topic in each chapter. It also provides various diagrams, examples and exercises for better understanding of the subject.


10. “Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations” by Michael P Mueller
“Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronics Structure Computations” Book Review: This book is well organized and written in a student friendly manner. This book starts with classical mechanics and fundamentals of quantum mechanics. This book covers rotational motion, techniques of approximation, particles encountering a finite potential energy and vibrational spectroscopy of diatomic molecules. It also explains about vibrational spectroscopy of polyatomic molecules, atomic structure and spectra and methods of molecular electronic structure computations.


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